PubChemLite - Chembl62598 (C33H37N2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC3=C(C=C2)OCCC(=C3)C(=O)NC4=CC=C(C=C4)C[N+](C)(C)C5CCC(=O)CC5

InChI

InChI=1S/C33H36N2O3/c1-23-4-8-25(9-5-23)26-10-17-32-28(20-26)21-27(18-19-38-32)33(37)34-29-11-6-24(7-12-29)22-35(2,3)30-13-15-31(36)16-14-30/h4-12,17,20-21,30H,13-16,18-19,22H2,1-3H3/p+1

InChIKey

FPEQNXXZVCEUFJ-UHFFFAOYSA-O

Compound name

dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(4-oxocyclohexyl)azanium

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]+	510.28771	233.4
[M+Na]+	532.26965	233.7
[M-H]-	508.27315	247.3
[M+NH4]+	527.31425	237.9
[M+K]+	548.24359	229.2
[M+H-H2O]+	492.27769	225.6
[M+HCOO]-	554.27863	247.2
[M+CH3COO]-	568.29428	244.0
[M+Na-2H]-	530.25510	234.8
[M]+	509.27988	226.6
[M]-	509.28098	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.28771

233.4

[M+Na]+

532.26965

233.7

[M-H]-

508.27315

247.3

[M+NH4]+

527.31425

237.9

[M+K]+

548.24359

229.2

[M+H-H2O]+

492.27769

225.6

[M+HCOO]-

554.27863

247.2

[M+CH3COO]-

568.29428

244.0

[M+Na-2H]-

530.25510

234.8

[M]+

509.27988

226.6

[M]-

509.28098

226.6

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

Chembl62598

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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