PubChemLite - (3s,5ar,6s,7as,7br,9ar,10r,11r,12s,13ar,13br,15bs)-6,12-dihydroxy-10-(hydroxymethyl)-2,2,7a,7b,10,13a-hexamethyl-5-oxo-1,2,3,6,7,7a,7b,8,9,9a,10,11,12,13,13a,13b,14,15b-octadecahydro-3,5a-methanochryseno[2,1-c]oxepin-11-yl d-xylopyranosyl-(1-2)-d-xylopyranosyl-(1-6)-d-glucopyranoside (C46H72O19)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@@H]([C@]56[C@H]4CC([C@H](C5)OC6=O)(C)C)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)OC7[C@@H]([C@H]([C@@H]([C@H](O7)COC8[C@@H]([C@H]([C@@H](CO8)O)O)OC9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O)C

InChI

InChI=1S/C46H72O19/c1-41(2)11-20-19-7-8-26-42(3)12-21(48)36(43(4,18-47)25(42)9-10-44(26,5)45(19,6)13-27(51)46(20)14-28(41)63-40(46)58)65-38-34(57)32(55)31(54)24(62-38)17-61-39-35(30(53)23(50)16-60-39)64-37-33(56)29(52)22(49)15-59-37/h7,20-39,47-57H,8-18H2,1-6H3/t20-,21-,22+,23+,24+,25+,26+,27-,28-,29-,30-,31+,32-,33+,34+,35+,36-,37?,38?,39?,42-,43-,44+,45+,46+/m0/s1

InChIKey

HUHHCLUNWYNJMF-BEOBEZGDSA-N

Compound name

(1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18S,21S)-10-[(3R,4S,5S,6R)-6-[[(3R,4S,5R)-4,5-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one

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]+	929.47408	307.5
[M+Na]+	951.45602	308.5
[M-H]-	927.45952	302.2
[M+NH4]+	946.50062	307.3
[M+K]+	967.42996	305.5
[M+H-H2O]+	911.46406	304.9
[M+HCOO]-	973.46500	307.8
[M+CH3COO]-	987.48065	310.1
[M+Na-2H]-	949.44147	327.6
[M]+	928.46625	308.1
[M]-	928.46735	308.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

929.47408

307.5

[M+Na]+

951.45602

308.5

[M-H]-

927.45952

302.2

[M+NH4]+

946.50062

307.3

[M+K]+

967.42996

305.5

[M+H-H2O]+

911.46406

304.9

[M+HCOO]-

973.46500

307.8

[M+CH3COO]-

987.48065

310.1

[M+Na-2H]-

949.44147

327.6

[M]+

928.46625

308.1

[M]-

928.46735

308.1

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

(3s,5ar,6s,7as,7br,9ar,10r,11r,12s,13ar,13br,15bs)-6,12-dihydroxy-10-(hydroxymethyl)-2,2,7a,7b,10,13a-hexamethyl-5-oxo-1,2,3,6,7,7a,7b,8,9,9a,10,11,12,13,13a,13b,14,15b-octadecahydro-3,5a-methanochryseno[2,1-c]oxepin-11-yl d-xylopyranosyl-(1-2)-d-xylopyranosyl-(1-6)-d-glucopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe