CID 5284164

(23r)-3alpha,7alpha,17alpha,23-tetrahydroxy-5beta-cholan-24-oic acid

Structural Information

Molecular Formula
C24H40O6
SMILES
C[C@H](C[C@H](C(=O)O)O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C)O
InChI
InChI=1S/C24H40O6/c1-13(10-19(27)21(28)29)24(30)9-6-17-20-16(5-8-23(17,24)3)22(2)7-4-15(25)11-14(22)12-18(20)26/h13-20,25-27,30H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17+,18-,19-,20-,22+,23+,24+/m1/s1
InChIKey
ALYJFBCWXLPJMU-OURYSSJNSA-N
Compound name
(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.2825 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.28978 205.6
[M+Na]+ 447.27172 206.8
[M-H]- 423.27522 202.0
[M+NH4]+ 442.31632 222.4
[M+K]+ 463.24566 202.4
[M+H-H2O]+ 407.27976 202.8
[M+HCOO]- 469.28070 203.1
[M+CH3COO]- 483.29635 221.2
[M+Na-2H]- 445.25717 200.9
[M]+ 424.28195 197.1
[M]- 424.28305 197.1
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.