PubChemLite - Schembl5654626 (C40H44F3N3O5)

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)C(C5=CC=CC=[N+]5[O-])O)C(F)(F)F)CC(C)C

InChI

InChI=1S/C40H44F3N3O5/c1-4-5-20-50-21-22-51-33-13-9-28(10-14-33)29-11-16-36-31(23-29)24-30(17-19-45(36)26-27(2)3)39(48)44-32-12-15-34(35(25-32)40(41,42)43)38(47)37-8-6-7-18-46(37)49/h6-16,18,23-25,27,38,47H,4-5,17,19-22,26H2,1-3H3,(H,44,48)

InChIKey

QBGQGEQASIYVKZ-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-N-[4-[hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]-3-(trifluoromethyl)phenyl]-1-(2-methylpropyl)-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]+	704.33058	272.4
[M+Na]+	726.31252	271.1
[M-H]-	702.31602	276.3
[M+NH4]+	721.35712	266.1
[M+K]+	742.28646	266.2
[M+H-H2O]+	686.32056	260.9
[M+HCOO]-	748.32150	277.0
[M+CH3COO]-	762.33715	268.2
[M+Na-2H]-	724.29797	268.5
[M]+	703.32275	266.9
[M]-	703.32385	266.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

704.33058

272.4

[M+Na]+

726.31252

271.1

[M-H]-

702.31602

276.3

[M+NH4]+

721.35712

266.1

[M+K]+

742.28646

266.2

[M+H-H2O]+

686.32056

260.9

[M+HCOO]-

748.32150

277.0

[M+CH3COO]-

762.33715

268.2

[M+Na-2H]-

724.29797

268.5

[M]+

703.32275

266.9

[M]-

703.32385

266.9

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

Schembl5654626

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe