PubChemLite - Pumafentrine (C29H39N3O3)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C2C(=C1)[C@H]3CN(CC[C@H]3N=C2C4=CC=C(C=C4)C(=O)N(C(C)C)C(C)C)C)OC

InChI

InChI=1S/C29H39N3O3/c1-8-35-27-15-22-23(16-26(27)34-7)28(30-25-13-14-31(6)17-24(22)25)20-9-11-21(12-10-20)29(33)32(18(2)3)19(4)5/h9-12,15-16,18-19,24-25H,8,13-14,17H2,1-7H3/t24-,25-/m1/s1

InChIKey

CVDXFPBVOIERBH-JWQCQUIFSA-N

Compound name

4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N,N-di(propan-2-yl)benzamide

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]+	478.30641	222.3
[M+Na]+	500.28835	225.0
[M-H]-	476.29185	227.5
[M+NH4]+	495.33295	229.2
[M+K]+	516.26229	221.5
[M+H-H2O]+	460.29639	210.4
[M+HCOO]-	522.29733	232.5
[M+CH3COO]-	536.31298	250.9
[M+Na-2H]-	498.27380	218.0
[M]+	477.29858	224.7
[M]-	477.29968	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.30641

222.3

[M+Na]+

500.28835

225.0

[M-H]-

476.29185

227.5

[M+NH4]+

495.33295

229.2

[M+K]+

516.26229

221.5

[M+H-H2O]+

460.29639

210.4

[M+HCOO]-

522.29733

232.5

[M+CH3COO]-

536.31298

250.9

[M+Na-2H]-

498.27380

218.0

[M]+

477.29858

224.7

[M]-

477.29968

224.7

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

Pumafentrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe