CID 131751492

(4alpha,5alpha)-4,14-dimethyl-9,19-cyclocholest-20-en-3-one

Structural Information

Molecular Formula
C29H46O
SMILES
CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1=O)C)C(=C)CCCC(C)C)C
InChI
InChI=1S/C29H46O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19,21-23,25H,3,7-18H2,1-2,4-6H3
InChIKey
CFOXQEZGDCZKBP-UHFFFAOYSA-N
Compound name
7,12,16-trimethyl-15-(6-methylhept-1-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.35486 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.36214 204.3
[M+Na]+ 433.34408 208.2
[M-H]- 409.34758 209.4
[M+NH4]+ 428.38868 222.1
[M+K]+ 449.31802 203.4
[M+H-H2O]+ 393.35212 198.3
[M+HCOO]- 455.35306 207.1
[M+CH3COO]- 469.36871 210.3
[M+Na-2H]- 431.32953 199.9
[M]+ 410.35431 201.9
[M]- 410.35541 201.9
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.