CID 15086059

61919-52-6

Structural Information

Molecular Formula
C20H26O3
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C
InChI
InChI=1S/C20H26O3/c1-11-8-13-14-4-5-17(23)20(14,3)10-16(22)18(13)19(2)7-6-12(21)9-15(11)19/h6-7,9,11,13-14,16,18,22H,4-5,8,10H2,1-3H3/t11-,13-,14-,16-,18+,19-,20-/m0/s1
InChIKey
TVJLVPVXJZGLPJ-CCASCXMYSA-N
Compound name
(6S,8S,9S,10R,11S,13S,14S)-11-hydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

314.1882 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 174.8
[M+Na]+ 337.17742 182.8
[M-H]- 313.18092 179.0
[M+NH4]+ 332.22202 198.0
[M+K]+ 353.15136 176.8
[M+H-H2O]+ 297.18546 169.3
[M+HCOO]- 359.18640 185.9
[M+CH3COO]- 373.20205 185.0
[M+Na-2H]- 335.16287 175.4
[M]+ 314.18765 170.8
[M]- 314.18875 170.8
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

patents stripe