CID 76401286

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

Structural Information

Molecular Formula
C41H60O17
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.38306 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.39034 273.7
[M+Na]+ 847.37228 271.0
[M+NH4]+ 842.41688 272.8
[M+K]+ 863.34622 278.5
[M-H]- 823.37578 266.8
[M+Na-2H]- 845.35773 292.0
[M]+ 824.38251 271.3
[M]- 824.38361 271.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.