PubChemLite - (2b,3b)-dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide (C41H60O17)

Structural Information

Molecular Formula

SMILES

CC12CCC3C(C1CC=C4C2(CCC5(C4CC(=C)CC5)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)(CC(C(C3(C)C(=O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)O)C

InChI

InChI=1S/C41H60O17/c1-17-8-11-41(36(54)58-33-28(48)25(45)24(44)21(16-42)55-33)13-12-38(3)18(19(41)14-17)6-7-22-37(2)15-20(43)31(40(5,35(52)53)23(37)9-10-39(22,38)4)57-34-29(49)26(46)27(47)30(56-34)32(50)51/h6,19-31,33-34,42-49H,1,7-16H2,2-5H3,(H,50,51)(H,52,53)

InChIKey

UDJQXYVUQBGNDM-UHFFFAOYSA-N

Compound name

6-[[4-carboxy-2-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic 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]+	825.39034	281.0
[M+Na]+	847.37228	281.6
[M-H]-	823.37578	276.8
[M+NH4]+	842.41688	280.6
[M+K]+	863.34622	273.1
[M+H-H2O]+	807.38032	271.5
[M+HCOO]-	869.38126	281.8
[M+CH3COO]-	883.39691	284.8
[M+Na-2H]-	845.35773	304.5
[M]+	824.38251	285.1
[M]-	824.38361	285.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.39034

281.0

[M+Na]+

847.37228

281.6

[M-H]-

823.37578

276.8

[M+NH4]+

842.41688

280.6

[M+K]+

863.34622

273.1

[M+H-H2O]+

807.38032

271.5

[M+HCOO]-

869.38126

281.8

[M+CH3COO]-

883.39691

284.8

[M+Na-2H]-

845.35773

304.5

[M]+

824.38251

285.1

[M]-

824.38361

285.1

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

(2b,3b)-dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe