CID 16753447

3alpha,7alpha,12alpha,16alpha-tetrahydroxy-5beta-cholan-24-oic acid

Structural Information

Molecular Formula
C24H40O6
SMILES
C[C@H](CCC(=O)O)[C@H]1[C@@H](C[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C)O
InChI
InChI=1S/C24H40O6/c1-12(4-5-20(29)30)22-18(27)10-16-21-15(11-19(28)24(16,22)3)23(2)7-6-14(25)8-13(23)9-17(21)26/h12-19,21-22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,17-,18-,19+,21-,22+,23+,24-/m1/s1
InChIKey
BSGVQWDGISQETK-DWVCJCLNSA-N
Compound name
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13S,14S,16R,17R)-3,7,12,16-tetrahydroxy-10,13-dimethyl-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

0
References

0
Patents

424.2825 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.28978 204.6
[M+Na]+ 447.27172 206.5
[M-H]- 423.27522 201.4
[M+NH4]+ 442.31632 220.0
[M+K]+ 463.24566 201.5
[M+H-H2O]+ 407.27976 201.5
[M+HCOO]- 469.28070 203.1
[M+CH3COO]- 483.29635 223.3
[M+Na-2H]- 445.25717 198.6
[M]+ 424.28195 196.8
[M]- 424.28305 196.8
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.