CID 171119132

7beta,24-dihydroxy-cholestenoic acid

Structural Information

Molecular Formula
C27H44O5
SMILES
C[C@H](CCC([C@@H](C)C(=O)O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C
InChI
InChI=1S/C27H44O5/c1-15(5-8-22(29)16(2)25(31)32)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(28)13-17(26)14-23(24)30/h14-16,18-24,28-30H,5-13H2,1-4H3,(H,31,32)/t15-,16-,18+,19-,20+,21+,22?,23+,24+,26+,27-/m1/s1
InChIKey
GQVVAINZOBDUHK-AWMPEECTSA-N
Compound name
(2R,6R)-6-[(3S,7R,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.31888 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.32616 213.8
[M+Na]+ 471.30810 213.5
[M-H]- 447.31160 211.2
[M+NH4]+ 466.35270 228.4
[M+K]+ 487.28204 209.0
[M+H-H2O]+ 431.31614 209.9
[M+HCOO]- 493.31708 212.2
[M+CH3COO]- 507.33273 230.2
[M+Na-2H]- 469.29355 206.0
[M]+ 448.31833 206.4
[M]- 448.31943 206.4
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.