PubChemLite - Monatepil (C28H30FN3OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCC(=O)NC2C3=CC=CC=C3CSC4=CC=CC=C24)C5=CC=C(C=C5)F

InChI

InChI=1S/C28H30FN3OS/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-34-26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33)

InChIKey

WFNRNNUZFPVBSM-UHFFFAOYSA-N

Compound name

N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide

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]+	476.21663	214.8
[M+Na]+	498.19857	217.3
[M-H]-	474.20207	220.7
[M+NH4]+	493.24317	220.8
[M+K]+	514.17251	213.6
[M+H-H2O]+	458.20661	203.4
[M+HCOO]-	520.20755	221.3
[M+CH3COO]-	534.22320	219.4
[M+Na-2H]-	496.18402	213.9
[M]+	475.20880	208.2
[M]-	475.20990	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.21663

214.8

[M+Na]+

498.19857

217.3

[M-H]-

474.20207

220.7

[M+NH4]+

493.24317

220.8

[M+K]+

514.17251

213.6

[M+H-H2O]+

458.20661

203.4

[M+HCOO]-

520.20755

221.3

[M+CH3COO]-

534.22320

219.4

[M+Na-2H]-

496.18402

213.9

[M]+

475.20880

208.2

[M]-

475.20990

208.2

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

Monatepil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe