CID 252379

510-64-5

Structural Information

Molecular Formula
C19H26O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34CO
InChI
InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1
InChIKey
XGUHPTGEXRHMQQ-BGJMDTOESA-N
Compound name
(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

65
References

276
Patents

302.1882 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.19548 173.4
[M+Na]+ 325.17742 179.1
[M-H]- 301.18092 176.6
[M+NH4]+ 320.22202 196.4
[M+K]+ 341.15136 173.3
[M+H-H2O]+ 285.18546 167.4
[M+HCOO]- 347.18640 183.5
[M+CH3COO]- 361.20205 182.7
[M+Na-2H]- 323.16287 174.6
[M]+ 302.18765 166.8
[M]- 302.18875 166.8
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