PubChemLite - Schembl5656830 (C37H45N5O4S)

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=NN=CN5C)CC(C)C

InChI

InChI=1S/C37H45N5O4S/c1-5-6-19-45-20-21-46-33-12-7-28(8-13-33)29-9-16-35-31(22-29)23-30(17-18-42(35)24-27(2)3)37(43)39-32-10-14-34(15-11-32)47(44)25-36-40-38-26-41(36)4/h7-16,22-23,26-27H,5-6,17-21,24-25H2,1-4H3,(H,39,43)

InChIKey

JTYOZGTUYZWQHZ-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfinyl]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]+	656.32648	261.9
[M+Na]+	678.30842	263.3
[M-H]-	654.31192	270.4
[M+NH4]+	673.35302	259.3
[M+K]+	694.28236	261.9
[M+H-H2O]+	638.31646	248.5
[M+HCOO]-	700.31740	269.0
[M+CH3COO]-	714.33305	268.8
[M+Na-2H]-	676.29387	254.8
[M]+	655.31865	265.9
[M]-	655.31975	265.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

656.32648

261.9

[M+Na]+

678.30842

263.3

[M-H]-

654.31192

270.4

[M+NH4]+

673.35302

259.3

[M+K]+

694.28236

261.9

[M+H-H2O]+

638.31646

248.5

[M+HCOO]-

700.31740

269.0

[M+CH3COO]-

714.33305

268.8

[M+Na-2H]-

676.29387

254.8

[M]+

655.31865

265.9

[M]-

655.31975

265.9

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

Schembl5656830

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe