CID 195891

Hyodeoxycholate-6-o-glucuronide

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]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C
InChI
InChI=1S/C30H48O10/c1-14(4-7-22(32)33)17-5-6-18-16-13-21(39-28-25(36)23(34)24(35)26(40-28)27(37)38)20-12-15(31)8-10-30(20,3)19(16)9-11-29(17,18)2/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16+,17-,18+,19+,20+,21+,23+,24+,25-,26+,28-,29-,30-/m1/s1
InChIKey
MAXKTGFGXCXJFY-HHUAQUJWSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

11
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

literature stripe

Patent stripe

patents stripe