CID 456179

Nordeoxycholic acid disulfate

Structural Information

Molecular Formula
C23H38O10S2
SMILES
C[C@H](CC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)OS(=O)(=O)O)C
InChI
InChI=1S/C23H38O10S2/c1-13(10-21(24)25)17-6-7-18-16-5-4-14-11-15(32-34(26,27)28)8-9-22(14,2)19(16)12-20(23(17,18)3)33-35(29,30)31/h13-20H,4-12H2,1-3H3,(H,24,25)(H,26,27,28)(H,29,30,31)/t13-,14-,15-,16+,17-,18+,19+,20+,22+,23-/m1/s1
InChIKey
PZNXZOVYTZDYNB-AHFDLSHQSA-N
Compound name
(3R)-3-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.1906 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.19788 212.2
[M+Na]+ 561.17982 211.1
[M-H]- 537.18332 208.2
[M+NH4]+ 556.22442 223.1
[M+K]+ 577.15376 210.3
[M+H-H2O]+ 521.18786 212.1
[M+HCOO]- 583.18880 203.0
[M+CH3COO]- 597.20445 236.6
[M+Na-2H]- 559.16527 218.1
[M]+ 538.19005 214.5
[M]- 538.19115 214.5
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.