PubChemLite - Schembl5655378 (C38H44N4O4S)

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)S(=O)CC5=NC=CC=N5)CC(C)C

InChI

InChI=1S/C38H44N4O4S/c1-4-5-21-45-22-23-46-34-12-7-29(8-13-34)30-9-16-36-32(24-30)25-31(17-20-42(36)26-28(2)3)38(43)41-33-10-14-35(15-11-33)47(44)27-37-39-18-6-19-40-37/h6-16,18-19,24-25,28H,4-5,17,20-23,26-27H2,1-3H3,(H,41,43)

InChIKey

ADJRGXXHFSUQCL-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyrimidin-2-ylmethylsulfinyl)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]+	653.31563	261.7
[M+Na]+	675.29757	261.7
[M-H]-	651.30107	269.6
[M+NH4]+	670.34217	258.0
[M+K]+	691.27151	260.5
[M+H-H2O]+	635.30561	247.8
[M+HCOO]-	697.30655	268.5
[M+CH3COO]-	711.32220	263.1
[M+Na-2H]-	673.28302	257.5
[M]+	652.30780	263.8
[M]-	652.30890	263.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.31563

261.7

[M+Na]+

675.29757

261.7

[M-H]-

651.30107

269.6

[M+NH4]+

670.34217

258.0

[M+K]+

691.27151

260.5

[M+H-H2O]+

635.30561

247.8

[M+HCOO]-

697.30655

268.5

[M+CH3COO]-

711.32220

263.1

[M+Na-2H]-

673.28302

257.5

[M]+

652.30780

263.8

[M]-

652.30890

263.8

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

Schembl5655378

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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