PubChemLite - Schembl5655600 (C37H43N3O4S2)

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=CS5)CC(C)C

InChI

InChI=1S/C37H43N3O4S2/c1-4-5-19-43-20-21-44-33-11-6-28(7-12-33)29-8-15-35-31(23-29)24-30(16-18-40(35)25-27(2)3)37(41)39-32-9-13-34(14-10-32)46(42)26-36-38-17-22-45-36/h6-15,17,22-24,27H,4-5,16,18-21,25-26H2,1-3H3,(H,39,41)

InChIKey

HIFKDUOTFDDXLO-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(1,3-thiazol-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]+	658.27678	261.7
[M+Na]+	680.25872	261.7
[M-H]-	656.26222	271.0
[M+NH4]+	675.30332	261.6
[M+K]+	696.23266	260.2
[M+H-H2O]+	640.26676	251.5
[M+HCOO]-	702.26770	266.5
[M+CH3COO]-	716.28335	263.7
[M+Na-2H]-	678.24417	254.9
[M]+	657.26895	265.3
[M]-	657.27005	265.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

658.27678

261.7

[M+Na]+

680.25872

261.7

[M-H]-

656.26222

271.0

[M+NH4]+

675.30332

261.6

[M+K]+

696.23266

260.2

[M+H-H2O]+

640.26676

251.5

[M+HCOO]-

702.26770

266.5

[M+CH3COO]-

716.28335

263.7

[M+Na-2H]-

678.24417

254.9

[M]+

657.26895

265.3

[M]-

657.27005

265.3

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

Schembl5655600

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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