CID 463753

Hyodeoxycholic acid disulfate

Structural Information

Molecular Formula
C24H40O10S2
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)OS(=O)(=O)O)C)OS(=O)(=O)O)C
InChI
InChI=1S/C24H40O10S2/c1-14(4-7-22(25)26)17-5-6-18-16-13-21(34-36(30,31)32)20-12-15(33-35(27,28)29)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21H,4-13H2,1-3H3,(H,25,26)(H,27,28,29)(H,30,31,32)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
InChIKey
KKLLTRCZVRJNMV-SIBKNCMHSA-N
Compound name
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

552.2063 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.21358 215.9
[M+Na]+ 575.19552 214.3
[M-H]- 551.19902 211.7
[M+NH4]+ 570.24012 226.2
[M+K]+ 591.16946 213.4
[M+H-H2O]+ 535.20356 215.6
[M+HCOO]- 597.20450 206.4
[M+CH3COO]- 611.22015 239.3
[M+Na-2H]- 573.18097 221.5
[M]+ 552.20575 218.4
[M]- 552.20685 218.4
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.