PubChemLite - Schembl6349226 (C40H53N3O4)

Structural Information

Molecular Formula

SMILES

CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCC(=C3)C(=O)NC4=CC=C(C=C4)CN(C)C5CCOCC5)CC(C)C

InChI

InChI=1S/C40H53N3O4/c1-5-6-21-45-24-25-47-38-14-9-32(10-15-38)33-11-16-39-35(26-33)27-34(17-20-43(39)28-30(2)3)40(44)41-36-12-7-31(8-13-36)29-42(4)37-18-22-46-23-19-37/h7-16,26-27,30,37H,5-6,17-25,28-29H2,1-4H3,(H,41,44)

InChIKey

AXFDFKMLCVHQNL-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-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]+	640.41088	264.5
[M+Na]+	662.39282	260.9
[M-H]-	638.39632	275.4
[M+NH4]+	657.43742	262.3
[M+K]+	678.36676	262.7
[M+H-H2O]+	622.40086	251.0
[M+HCOO]-	684.40180	274.9
[M+CH3COO]-	698.41745	275.0
[M+Na-2H]-	660.37827	258.2
[M]+	639.40305	262.8
[M]-	639.40415	262.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.41088

264.5

[M+Na]+

662.39282

260.9

[M-H]-

638.39632

275.4

[M+NH4]+

657.43742

262.3

[M+K]+

678.36676

262.7

[M+H-H2O]+

622.40086

251.0

[M+HCOO]-

684.40180

274.9

[M+CH3COO]-

698.41745

275.0

[M+Na-2H]-

660.37827

258.2

[M]+

639.40305

262.8

[M]-

639.40415

262.8

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

Schembl6349226

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe