CID 25200885

4a-formyl-5a-cholesta-8-en-3b-ol

Structural Information

Molecular Formula
C28H46O2
SMILES
CC(C)CCCC(C)C1CCC2[C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H]([C@H]4C=O)O)C)C
InChI
InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h17-19,21-24,26,30H,6-16H2,1-5H3/t19?,21-,22?,23?,24?,26-,27+,28-/m0/s1
InChIKey
MHYWFGFPMGLYBL-GYISYUOESA-N
Compound name
(3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5
Patents

414.3498 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.357076 210.4
[M+Na]+ 437.339018 212.0
[M-H]- 413.342524 211.9
[M+NH4]+ 432.383623 228.9
[M+K]+ 453.312958 205.5
[M+H-H2O]+ 397.347060 204.0
[M+HCOO]- 459.348001 214.6
[M+CH3COO]- 473.363651 230.9
[M+Na-2H]- 435.324466 203.7
[M]+ 414.34925142 204.8
[M]- 414.35034858 204.8
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.