CID 25201774

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

Structural Information

Molecular Formula
C29H48O2
SMILES
CC(C)CCCC(C)C1CCC2[C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H]([C@@]4(C)C=O)O)C)C
InChI
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h18-20,22-23,25-26,31H,7-17H2,1-6H3/t20?,22?,23?,25?,26-,27+,28+,29-/m0/s1
InChIKey
WWTBBRMTEFBUND-AEWFMJFUSA-N
Compound name
(3S,4S,10S,13R)-3-hydroxy-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3
Patents

428.36542 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.37270 212.5
[M+Na]+ 451.35464 219.3
[M+NH4]+ 446.39924 224.7
[M+K]+ 467.32858 207.8
[M-H]- 427.35814 214.2
[M+Na-2H]- 449.34009 213.3
[M]+ 428.36487 214.3
[M]- 428.36597 214.3
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.