PubChemLite - 963-75-7 (C19H28O)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(CC=CC4)C

InChI

InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3-4,13-16H,5-12H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1

InChIKey

ISJVDMWNISUFRJ-HKQXQEGQSA-N

Compound name

(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

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]+	273.22130	169.0
[M+Na]+	295.20324	174.1
[M-H]-	271.20674	173.3
[M+NH4]+	290.24784	193.8
[M+K]+	311.17718	168.3
[M+H-H2O]+	255.21128	162.1
[M+HCOO]-	317.21222	180.1
[M+CH3COO]-	331.22787	178.8
[M+Na-2H]-	293.18869	170.3
[M]+	272.21347	161.2
[M]-	272.21457	161.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

273.22130

169.0

[M+Na]+

295.20324

174.1

[M-H]-

271.20674

173.3

[M+NH4]+

290.24784

193.8

[M+K]+

311.17718

168.3

[M+H-H2O]+

255.21128

162.1

[M+HCOO]-

317.21222

180.1

[M+CH3COO]-

331.22787

178.8

[M+Na-2H]-

293.18869

170.3

[M]+

272.21347

161.2

[M]-

272.21457

161.2

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

963-75-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe