CID 21252299

(3a,5b,7a)-23-carboxy-7-hydroxy-24-norcholan-3-yl-b-d-glucopyranosiduronic acid

Structural Information

Molecular Formula
C30H48O10
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
InChI
InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28?,29+,30-/m1/s1
InChIKey
GDNGOAUIUTXUES-RWDHRDFGSA-N
Compound name
(2S,3S,4S,5R)-6-[[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-7-hydroxy-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
3
Annotation Hits

0
References

4
Patents

568.32477 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.33205 232.1
[M+Na]+ 591.31399 229.6
[M-H]- 567.31749 229.8
[M+NH4]+ 586.35859 238.6
[M+K]+ 607.28793 228.9
[M+H-H2O]+ 551.32203 228.5
[M+HCOO]- 613.32297 222.6
[M+CH3COO]- 627.33862 250.9
[M+Na-2H]- 589.29944 223.4
[M]+ 568.32422 224.7
[M]- 568.32532 224.7
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.