PubChemLite - Schembl6340391 (C36H42N4O4)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCC(=CC2=C1C=CC(=C2)C3=CC=C(C=C3)N4CCOCC4)C(=O)NC5=CC=C(C=C5)CN(C)C6CCOCC6

InChI

InChI=1S/C36H42N4O4/c1-26(41)40-16-13-30(36(42)37-32-8-3-27(4-9-32)25-38(2)33-14-19-43-20-15-33)24-31-23-29(7-12-35(31)40)28-5-10-34(11-6-28)39-17-21-44-22-18-39/h3-12,23-24,33H,13-22,25H2,1-2H3,(H,37,42)

InChIKey

NVDXBRHSQMBLRZ-UHFFFAOYSA-N

Compound name

1-acetyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-2,3-dihydro-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]+	595.32788	248.6
[M+Na]+	617.30982	246.1
[M-H]-	593.31332	261.7
[M+NH4]+	612.35442	244.8
[M+K]+	633.28376	248.2
[M+H-H2O]+	577.31786	233.9
[M+HCOO]-	639.31880	255.4
[M+CH3COO]-	653.33445	250.4
[M+Na-2H]-	615.29527	243.9
[M]+	594.32005	239.8
[M]-	594.32115	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.32788

248.6

[M+Na]+

617.30982

246.1

[M-H]-

593.31332

261.7

[M+NH4]+

612.35442

244.8

[M+K]+

633.28376

248.2

[M+H-H2O]+

577.31786

233.9

[M+HCOO]-

639.31880

255.4

[M+CH3COO]-

653.33445

250.4

[M+Na-2H]-

615.29527

243.9

[M]+

594.32005

239.8

[M]-

594.32115

239.8

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

Schembl6340391

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe