CID 5284249

5-cholestene-3beta,7alpha,12alpha,25,26-pentol

Structural Information

Molecular Formula
C27H46O5
SMILES
C[C@H](CCCC(C)(CO)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H46O5/c1-16(6-5-10-25(2,32)15-28)19-7-8-20-24-21(14-23(31)27(19,20)4)26(3)11-9-18(29)12-17(26)13-22(24)30/h13,16,18-24,28-32H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1
InChIKey
LAAPHFOFJAOLPG-LZNJQSEKSA-N
Compound name
(3S,7S,8R,9S,10R,12S,13R,14S,17R)-17-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.33453 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.34181 215.7
[M+Na]+ 473.32375 216.8
[M-H]- 449.32725 212.3
[M+NH4]+ 468.36835 230.2
[M+K]+ 489.29769 211.1
[M+H-H2O]+ 433.33179 212.2
[M+HCOO]- 495.33273 213.8
[M+CH3COO]- 509.34838 227.8
[M+Na-2H]- 471.30920 211.9
[M]+ 450.33398 209.3
[M]- 450.33508 209.3
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.