CID 440345

4alpha-methyl-5alpha-cholest-7-en-3-one

Structural Information

Molecular Formula
C28H46O
SMILES
C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C)[C@H](C)CCCC(C)C
InChI
InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,27-,28+/m1/s1
InChIKey
OWKGVPXWOHLTSL-LIUJFMQASA-N
Compound name
(4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

398.35486 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.36214 206.8
[M+Na]+ 421.34408 214.8
[M+NH4]+ 416.38868 218.8
[M+K]+ 437.31802 204.3
[M-H]- 397.34758 209.7
[M+Na-2H]- 419.32953 207.2
[M]+ 398.35431 209.0
[M]- 398.35541 209.0
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

patents stripe