PubChemLite - (2s,3r,4s,5s,6r)-2-[(2s,3r,4s,5r,6r)-2-[(2s,3r,4s,5r)-4,5-dihydroxy-2-[hydroxy-(hydroxymethyl)-hexamethyl-[?]yl]oxy-tetrahydropyran-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-[(2s,3r,4s,5s)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol (C52H86O22)

Structural Information

Molecular Formula

SMILES

C[C@@]12C[C@H](C34CCC(CC3C1(CCC5C2(CCC6C5(CCC([C@@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)OC4)(C)C)O

InChI

InChI=1S/C52H86O22/c1-46(2)13-14-51-22-68-52(29(51)15-46)12-8-28-47(3)10-9-31(48(4,21-55)27(47)7-11-49(28,5)50(52,6)16-30(51)58)71-45-41(33(60)24(57)20-67-45)74-44-38(65)40(73-43-37(64)35(62)34(61)25(17-53)69-43)39(26(18-54)70-44)72-42-36(63)32(59)23(56)19-66-42/h23-45,53-65H,7-22H2,1-6H3/t23-,24+,25+,26+,27?,28?,29?,30+,31?,32-,33-,34+,35-,36+,37+,38+,39+,40-,41+,42-,43-,44-,45-,47?,48-,49?,50-,51?,52?/m0/s1

InChIKey

KWPXWAXXLYHTQG-AKSFWIFQSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(2R,4S,9R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1063.5683	331.6
[M+Na]+	1085.5502	332.1
[M-H]-	1061.5537	326.6
[M+NH4]+	1080.5948	331.2
[M+K]+	1101.5242	329.1
[M+H-H2O]+	1045.5583	330.8
[M+HCOO]-	1107.5592	331.1
[M+CH3COO]-	1121.5749	332.7
[M+Na-2H]-	1083.5357	353.3
[M]+	1062.5605	330.7
[M]-	1062.5615	330.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1063.5683

331.6

[M+Na]+

1085.5502

332.1

[M-H]-

1061.5537

326.6

[M+NH4]+

1080.5948

331.2

[M+K]+

1101.5242

329.1

[M+H-H2O]+

1045.5583

330.8

[M+HCOO]-

1107.5592

331.1

[M+CH3COO]-

1121.5749

332.7

[M+Na-2H]-

1083.5357

353.3

[M]+

1062.5605

330.7

[M]-

1062.5615

330.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(2s,3r,4s,5s,6r)-2-[(2s,3r,4s,5r,6r)-2-[(2s,3r,4s,5r)-4,5-dihydroxy-2-[hydroxy-(hydroxymethyl)-hexamethyl-[?]yl]oxy-tetrahydropyran-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-[(2s,3r,4s,5s)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe