CID 21252304

(3alpha,5beta,7alpha,12alpha)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-beta-d-glucopyranosiduronic acid

Structural Information

Molecular Formula
C32H51NO12
SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)O)C
InChI
InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)3)31(2)9-8-16(10-15(31)11-20(24)34)44-30-27(41)25(39)26(40)28(45-30)29(42)43/h14-21,24-28,30,34-35,39-41H,4-13H2,1-3H3,(H,33,36)(H,37,38)(H,42,43)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1
InChIKey
BWWWIHHYPYDOJQ-VXRFQTOZSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(carboxymethylamino)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

641.3411 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.34838 244.2
[M+Na]+ 664.33032 244.8
[M-H]- 640.33382 240.6
[M+NH4]+ 659.37492 244.5
[M+K]+ 680.30426 243.9
[M+H-H2O]+ 624.33836 230.9
[M+HCOO]- 686.33930 246.2
[M+CH3COO]- 700.35495 267.8
[M+Na-2H]- 662.31577 266.0
[M]+ 641.34055 251.3
[M]- 641.34165 251.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.