PubChemLite - Schembl3027260 (C40H51N3O4)

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)CC6CC6

InChI

InChI=1S/C40H51N3O4/c1-3-4-21-45-24-25-47-38-14-9-32(10-15-38)33-11-16-39-35(26-33)27-34(17-20-43(39)29-31-5-6-31)40(44)41-36-12-7-30(8-13-36)28-42(2)37-18-22-46-23-19-37/h7-16,26-27,31,37H,3-6,17-25,28-29H2,1-2H3,(H,41,44)

InChIKey

LKMTUUKAYYRTAT-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-(cyclopropylmethyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-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]+	638.39522	249.4
[M+Na]+	660.37716	247.5
[M-H]-	636.38066	262.6
[M+NH4]+	655.42176	243.5
[M+K]+	676.35110	248.9
[M+H-H2O]+	620.38520	237.3
[M+HCOO]-	682.38614	261.7
[M+CH3COO]-	696.40179	251.4
[M+Na-2H]-	658.36261	245.2
[M]+	637.38739	249.2
[M]-	637.38849	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.39522

249.4

[M+Na]+

660.37716

247.5

[M-H]-

636.38066

262.6

[M+NH4]+

655.42176

243.5

[M+K]+

676.35110

248.9

[M+H-H2O]+

620.38520

237.3

[M+HCOO]-

682.38614

261.7

[M+CH3COO]-

696.40179

251.4

[M+Na-2H]-

658.36261

245.2

[M]+

637.38739

249.2

[M]-

637.38849

249.2

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

Schembl3027260

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe