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
4
Annotation Hits

0
References

5
Patents

428.36542 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.372696 213.0
[M+Na]+ 451.354638 215.4
[M-H]- 427.358144 214.5
[M+NH4]+ 446.399243 232.8
[M+K]+ 467.328578 208.8
[M+H-H2O]+ 411.362680 206.7
[M+HCOO]- 473.363621 216.8
[M+CH3COO]- 487.379271 233.4
[M+Na-2H]- 449.340086 207.1
[M]+ 428.36487142 208.2
[M]- 428.36596858 208.2
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.