CID 22298939

4alpha-methyl-5alpha-cholesta-8,24-dien-3-one

Structural Information

Molecular Formula
C28H44O
SMILES
C[C@H]1[C@@H]2CCC3=C([C@]2(CCC1=O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC=C(C)C)C
InChI
InChI=1S/C28H44O/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/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1
InChIKey
DBPZYKHQDWKORQ-SINUOACOSA-N
Compound name
(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

54
Patents

396.3392 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.34648 205.6
[M+Na]+ 419.32842 208.1
[M-H]- 395.33192 208.6
[M+NH4]+ 414.37302 225.5
[M+K]+ 435.30236 201.0
[M+H-H2O]+ 379.33646 198.8
[M+HCOO]- 441.33740 211.4
[M+CH3COO]- 455.35305 229.8
[M+Na-2H]- 417.31387 198.9
[M]+ 396.33865 199.3
[M]- 396.33975 199.3
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.