CID 14077678

Methyl 7beta-hydroxy-3-ketocholanoate

Structural Information

Molecular Formula
C25H40O4
SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C
InChI
InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-21,23,27H,5-14H2,1-4H3/t15-,16+,18-,19+,20+,21+,23+,24+,25-/m1/s1
InChIKey
XHRLTYUHWGHDCJ-JFRFJXPMSA-N
Compound name
methyl (4R)-4-[(5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.29266 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.29994 202.8
[M+Na]+ 427.28188 204.8
[M-H]- 403.28538 204.4
[M+NH4]+ 422.32648 221.4
[M+K]+ 443.25582 200.0
[M+H-H2O]+ 387.28992 197.2
[M+HCOO]- 449.29086 207.1
[M+CH3COO]- 463.30651 225.6
[M+Na-2H]- 425.26733 197.6
[M]+ 404.29211 197.2
[M]- 404.29321 197.2
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.