CID 162477430

9jga9ktl4t

Structural Information

Molecular Formula
C18H22O2
SMILES
C[C@]12C=CC3=C4CC[C@@H](C=C4CC[C@H]3[C@@H]1CCC2=O)O
InChI
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,12,15-16,19H,2-7H2,1H3/t12-,15+,16-,18-/m0/s1
InChIKey
GRQRGWQUCGCRIF-AWOKKLPBSA-N
Compound name
(3S,8S,13S,14S)-3-hydroxy-13-methyl-2,3,6,7,8,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

270.162 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.169276 163.8
[M+Na]+ 293.151218 170.8
[M-H]- 269.154724 167.9
[M+NH4]+ 288.195823 186.5
[M+K]+ 309.125158 164.8
[M+H-H2O]+ 253.159260 157.8
[M+HCOO]- 315.160201 177.1
[M+CH3COO]- 329.175851 174.5
[M+Na-2H]- 291.136666 166.2
[M]+ 270.16145142 158.6
[M]- 270.16254858 158.6
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.