CID 66432

3625-82-9

Structural Information

Molecular Formula

SMILES

CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC

InChI

InChI=1S/C20H28O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,7,12,16-19,21H,3-4,6,8-11H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1

InChIKey

CNPGMVAEOUQDBN-SLHNCBLASA-N

Compound name

(8R,9S,13S,14S,17S)-13-ethyl-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 13
Patents: 300.20892 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	301.21620	174.2
[M+Na]+	323.19814	179.9
[M-H]-	299.20164	177.8
[M+NH4]+	318.24274	195.7
[M+K]+	339.17208	174.1
[M+H-H2O]+	283.20618	167.7
[M+HCOO]-	345.20712	186.5
[M+CH3COO]-	359.22277	183.8
[M+Na-2H]-	321.18359	175.4
[M]+	300.20837	170.3
[M]-	300.20947	170.3

Literature stripe

Patent stripe