PubChemLite - Motolimod (C28H34N4O2)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)C(=O)C1=CC2=C(C=C(C=C2)C3=CC=C(C=C3)C(=O)N4CCCC4)N=C(C1)N

InChI

InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30)

InChIKey

QSPOQCXMGPDIHI-UHFFFAOYSA-N

Compound name

2-amino-N,N-dipropyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide

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]+	459.27548	216.6
[M+Na]+	481.25742	218.7
[M-H]-	457.26092	225.7
[M+NH4]+	476.30202	224.1
[M+K]+	497.23136	218.1
[M+H-H2O]+	441.26546	205.5
[M+HCOO]-	503.26640	232.8
[M+CH3COO]-	517.28205	241.3
[M+Na-2H]-	479.24287	212.5
[M]+	458.26765	213.2
[M]-	458.26875	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.27548

216.6

[M+Na]+

481.25742

218.7

[M-H]-

457.26092

225.7

[M+NH4]+

476.30202

224.1

[M+K]+

497.23136

218.1

[M+H-H2O]+

441.26546

205.5

[M+HCOO]-

503.26640

232.8

[M+CH3COO]-

517.28205

241.3

[M+Na-2H]-

479.24287

212.5

[M]+

458.26765

213.2

[M]-

458.26875

213.2

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

Motolimod

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe