CID 11280

Nsc18180

Structural Information

Molecular Formula
C27H42O
SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC=C4)C)C
InChI
InChI=1S/C27H42O/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28/h6,11,17-19,21-23,25H,7-10,12-16H2,1-5H3
InChIKey
TTXJJFWWNDJDNR-UHFFFAOYSA-N
Compound name
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

37
Patents

382.32358 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.33086 202.5
[M+Na]+ 405.31280 205.2
[M-H]- 381.31630 205.7
[M+NH4]+ 400.35740 222.8
[M+K]+ 421.28674 198.7
[M+H-H2O]+ 365.32084 195.2
[M+HCOO]- 427.32178 210.0
[M+CH3COO]- 441.33743 226.6
[M+Na-2H]- 403.29825 197.7
[M]+ 382.32303 197.8
[M]- 382.32413 197.8
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