PubChemLite - 134067-56-4 (C25H31NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)C4=CC=CC=C4)CC[C@@H]5[C@@]3(C=CC(=O)N5)C

InChI

InChI=1S/C25H31NO2/c1-24-14-12-19-17(8-11-21-25(19,2)15-13-22(27)26-21)18(24)9-10-20(24)23(28)16-6-4-3-5-7-16/h3-7,13,15,17-21H,8-12,14H2,1-2H3,(H,26,27)/t17-,18-,19-,20+,21+,24-,25+/m0/s1

InChIKey

ZYTQEOWFSVTRLX-QKONGSNMSA-N

Compound name

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-benzoyl-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-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]+	378.24275	196.1
[M+Na]+	400.22469	200.0
[M-H]-	376.22819	200.4
[M+NH4]+	395.26929	213.7
[M+K]+	416.19863	192.5
[M+H-H2O]+	360.23273	186.3
[M+HCOO]-	422.23367	202.9
[M+CH3COO]-	436.24932	202.8
[M+Na-2H]-	398.21014	194.1
[M]+	377.23492	187.1
[M]-	377.23602	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.24275

196.1

[M+Na]+

400.22469

200.0

[M-H]-

376.22819

200.4

[M+NH4]+

395.26929

213.7

[M+K]+

416.19863

192.5

[M+H-H2O]+

360.23273

186.3

[M+HCOO]-

422.23367

202.9

[M+CH3COO]-

436.24932

202.8

[M+Na-2H]-

398.21014

194.1

[M]+

377.23492

187.1

[M]-

377.23602

187.1

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

134067-56-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe