PubChemLite - 5-[[(2r,3s,4s,5r)-6-[(2s,3r,4s,5s)-3-[(2s,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-5-hydroxy-2-[hydroxy-pentamethyl-(2-methylprop-1-enyl)[?]yl]oxy-tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxo-pentanoic acid (C52H82O21)

Structural Information

Molecular Formula

SMILES

CC(=CC1C[C@](C2C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)OC8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)C)(C)O)C

InChI

InChI=1S/C52H82O21/c1-24(2)15-25-16-50(8,64)42-26-9-10-31-48(6)13-12-32(46(3,4)30(48)11-14-49(31,7)51(26)22-52(42,73-25)67-23-51)70-45-41(72-43-38(61)35(58)28(19-53)68-43)40(27(54)20-66-45)71-44-39(62)37(60)36(59)29(69-44)21-65-34(57)18-47(5,63)17-33(55)56/h15,25-32,35-45,53-54,58-64H,9-14,16-23H2,1-8H3,(H,55,56)/t25?,26?,27-,28-,29+,30?,31?,32-,35-,36+,37-,38+,39+,40-,41+,42?,43-,44?,45-,47?,48-,49+,50-,51-,52-/m0/s1

InChIKey

OFGGPTNYOUOTEA-IJEIWYFDSA-N

Compound name

5-[[(2R,3S,4S,5R)-6-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,7S,10R,16S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

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]+	1043.5422	319.7
[M+Na]+	1065.5241	318.7
[M-H]-	1041.5276	320.0
[M+NH4]+	1060.5687	320.4
[M+K]+	1081.4981	322.7
[M+H-H2O]+	1025.5322	316.6
[M+HCOO]-	1087.5331	320.4
[M+CH3COO]-	1101.5488	322.3
[M+Na-2H]-	1063.5096	336.3
[M]+	1042.5344	321.3
[M]-	1042.5354	321.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1043.5422

319.7

[M+Na]+

1065.5241

318.7

[M-H]-

1041.5276

320.0

[M+NH4]+

1060.5687

320.4

[M+K]+

1081.4981

322.7

[M+H-H2O]+

1025.5322

316.6

[M+HCOO]-

1087.5331

320.4

[M+CH3COO]-

1101.5488

322.3

[M+Na-2H]-

1063.5096

336.3

[M]+

1042.5344

321.3

[M]-

1042.5354

321.3

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

5-[[(2r,3s,4s,5r)-6-[(2s,3r,4s,5s)-3-[(2s,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-5-hydroxy-2-[hydroxy-pentamethyl-(2-methylprop-1-enyl)[?]yl]oxy-tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxo-pentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe