CID 92835

Cholesta-3,5-diene

Structural Information

Molecular Formula
C27H44
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC=C4)C)C
InChI
InChI=1S/C27H44/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h6,11-12,19-20,22-25H,7-10,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
RLHIRZFWJBOHHD-HKQCOZBKSA-N
Compound name
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

83
Patents

368.3443 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.35158 200.8
[M+Na]+ 391.33352 209.7
[M+NH4]+ 386.37812 213.9
[M+K]+ 407.30746 198.2
[M-H]- 367.33702 204.6
[M+Na-2H]- 389.31897 203.1
[M]+ 368.34375 203.5
[M]- 368.34485 203.5
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