PubChemLite - Tolafentrine (C28H31N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C3=N[C@H]4CCN(C[C@H]4C5=CC(=C(C=C53)OC)OC)C

InChI

InChI=1S/C28H31N3O4S/c1-18-5-11-21(12-6-18)36(32,33)30-20-9-7-19(8-10-20)28-23-16-27(35-4)26(34-3)15-22(23)24-17-31(2)14-13-25(24)29-28/h5-12,15-16,24-25,30H,13-14,17H2,1-4H3/t24-,25-/m0/s1

InChIKey

FVZJIAUYFDQQKJ-DQEYMECFSA-N

Compound name

N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]-4-methylbenzenesulfonamide

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]+	506.21080	223.0
[M+Na]+	528.19274	229.1
[M-H]-	504.19624	230.5
[M+NH4]+	523.23734	228.4
[M+K]+	544.16668	222.8
[M+H-H2O]+	488.20078	211.0
[M+HCOO]-	550.20172	231.3
[M+CH3COO]-	564.21737	229.0
[M+Na-2H]-	526.17819	225.0
[M]+	505.20297	225.9
[M]-	505.20407	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.21080

223.0

[M+Na]+

528.19274

229.1

[M-H]-

504.19624

230.5

[M+NH4]+

523.23734

228.4

[M+K]+

544.16668

222.8

[M+H-H2O]+

488.20078

211.0

[M+HCOO]-

550.20172

231.3

[M+CH3COO]-

564.21737

229.0

[M+Na-2H]-

526.17819

225.0

[M]+

505.20297

225.9

[M]-

505.20407

225.9

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

Tolafentrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe