PubChemLite - Schembl5654583 (C38H47N5O4S)

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=CN5CCC)CCC

InChI

InChI=1S/C38H47N5O4S/c1-4-7-22-46-23-24-47-34-13-8-29(9-14-34)30-10-17-36-32(25-30)26-31(18-21-42(36)19-5-2)38(44)40-33-11-15-35(16-12-33)48(45)27-37-41-39-28-43(37)20-6-3/h8-17,25-26,28H,4-7,18-24,27H2,1-3H3,(H,40,44)

InChIKey

ZJBYHLBWVZXFFP-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(4-propyl-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]+	670.34218	266.7
[M+Na]+	692.32412	268.0
[M-H]-	668.32762	274.8
[M+NH4]+	687.36872	263.5
[M+K]+	708.29806	265.6
[M+H-H2O]+	652.33216	252.7
[M+HCOO]-	714.33310	274.3
[M+CH3COO]-	728.34875	270.4
[M+Na-2H]-	690.30957	259.8
[M]+	669.33435	271.2
[M]-	669.33545	271.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

670.34218

266.7

[M+Na]+

692.32412

268.0

[M-H]-

668.32762

274.8

[M+NH4]+

687.36872

263.5

[M+K]+

708.29806

265.6

[M+H-H2O]+

652.33216

252.7

[M+HCOO]-

714.33310

274.3

[M+CH3COO]-

728.34875

270.4

[M+Na-2H]-

690.30957

259.8

[M]+

669.33435

271.2

[M]-

669.33545

271.2

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

Schembl5654583

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe