PubChemLite - Schembl5658263 (C38H46N4O4S)

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=CC=NN5C)CC(C)C

InChI

InChI=1S/C38H46N4O4S/c1-5-6-21-45-22-23-46-35-12-7-29(8-13-35)30-9-16-37-32(24-30)25-31(18-20-42(37)26-28(2)3)38(43)40-33-10-14-36(15-11-33)47(44)27-34-17-19-39-41(34)4/h7-17,19,24-25,28H,5-6,18,20-23,26-27H2,1-4H3,(H,40,43)

InChIKey

JIIIAKYQFNDKCL-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(2-methylpyrazol-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]+	655.33128	263.9
[M+Na]+	677.31322	264.7
[M-H]-	653.31672	273.2
[M+NH4]+	672.35782	262.5
[M+K]+	693.28716	263.5
[M+H-H2O]+	637.32126	251.4
[M+HCOO]-	699.32220	271.8
[M+CH3COO]-	713.33785	269.1
[M+Na-2H]-	675.29867	256.1
[M]+	654.32345	267.8
[M]-	654.32455	267.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.33128

263.9

[M+Na]+

677.31322

264.7

[M-H]-

653.31672

273.2

[M+NH4]+

672.35782

262.5

[M+K]+

693.28716

263.5

[M+H-H2O]+

637.32126

251.4

[M+HCOO]-

699.32220

271.8

[M+CH3COO]-

713.33785

269.1

[M+Na-2H]-

675.29867

256.1

[M]+

654.32345

267.8

[M]-

654.32455

267.8

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

Schembl5658263

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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