CID 261000

Methyltrienolone

Structural Information

Molecular Formula
C19H24O2
SMILES
C[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C)O
InChI
InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
InChIKey
CCCIJQPRIXGQOE-XWSJACJDSA-N
Compound name
(8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

837
References

2766
Patents

284.17764 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.18492 168.9
[M+Na]+ 307.16686 176.6
[M-H]- 283.17036 173.1
[M+NH4]+ 302.21146 193.0
[M+K]+ 323.14080 170.4
[M+H-H2O]+ 267.17490 162.7
[M+HCOO]- 329.17584 181.7
[M+CH3COO]- 343.19149 179.5
[M+Na-2H]- 305.15231 171.7
[M]+ 284.17709 164.4
[M]- 284.17819 164.4
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