CID 86290042

(25s)-3alpha-hydroxy-5alpha-cholest-7-en-26-oic acid

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI
InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-20,22-24,28H,5-8,10-16H2,1-4H3,(H,29,30)/t17-,18+,19+,20-,22-,23+,24+,26+,27-/m1/s1
InChIKey
WWAMLGNSINNDPI-NDGCQPAQSA-N
Compound name
(2S,6R)-6-[(3R,5S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.32904 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 209.8
[M+Na]+ 439.31826 210.1
[M-H]- 415.32176 209.7
[M+NH4]+ 434.36286 227.0
[M+K]+ 455.29220 204.4
[M+H-H2O]+ 399.32630 204.0
[M+HCOO]- 461.32724 212.0
[M+CH3COO]- 475.34289 227.5
[M+Na-2H]- 437.30371 203.1
[M]+ 416.32849 202.7
[M]- 416.32959 202.7
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.