PubChemLite - 17-(4-cyclopropylidene-1-methyl-butyl)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol (C27H42O)

Structural Information

Molecular Formula

SMILES

CC(CCC=C1CC1)C2CCC3C2(CCC4=C3CCC5C4(CCC(C5)O)C)C

InChI

InChI=1S/C27H42O/c1-18(5-4-6-19-7-8-19)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,2)25(22)14-16-27(23,24)3/h6,18,20-21,23-24,28H,4-5,7-17H2,1-3H3

InChIKey

PARCYOHVCUKSCA-UHFFFAOYSA-N

Compound name

17-(5-cyclopropylidenepentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Related CIDs

2D Structure

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]+	383.33086	197.6
[M+Na]+	405.31280	201.0
[M-H]-	381.31630	202.6
[M+NH4]+	400.35740	212.0
[M+K]+	421.28674	194.4
[M+H-H2O]+	365.32084	191.0
[M+HCOO]-	427.32178	202.7
[M+CH3COO]-	441.33743	203.7
[M+Na-2H]-	403.29825	193.2
[M]+	382.32303	192.0
[M]-	382.32413	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.33086

197.6

[M+Na]+

405.31280

201.0

[M-H]-

381.31630

202.6

[M+NH4]+

400.35740

212.0

[M+K]+

421.28674

194.4

[M+H-H2O]+

365.32084

191.0

[M+HCOO]-

427.32178

202.7

[M+CH3COO]-

441.33743

203.7

[M+Na-2H]-

403.29825

193.2

[M]+

382.32303

192.0

[M]-

382.32413

192.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

17-(4-cyclopropylidene-1-methyl-butyl)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe