PubChemLite - Chembl294788 (C32H39N2O2)

Structural Information

Molecular Formula

SMILES

CCC(CC)[N+](C)(C)CC1=CC=C(C=C1)NC(=O)C2=CC3=C(C=CC(=C3)C4=CC=C(C=C4)C)OCC2

InChI

InChI=1S/C32H38N2O2/c1-6-30(7-2)34(4,5)22-24-10-15-29(16-11-24)33-32(35)27-18-19-36-31-17-14-26(20-28(31)21-27)25-12-8-23(3)9-13-25/h8-17,20-21,30H,6-7,18-19,22H2,1-5H3/p+1

InChIKey

DZPMDPNRYBBNFJ-UHFFFAOYSA-O

Compound name

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

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]+	484.30843	227.8
[M+Na]+	506.29037	229.1
[M-H]-	482.29387	239.7
[M+NH4]+	501.33497	234.2
[M+K]+	522.26431	224.9
[M+H-H2O]+	466.29841	221.2
[M+HCOO]-	528.29935	243.9
[M+CH3COO]-	542.31500	242.1
[M+Na-2H]-	504.27582	230.0
[M]+	483.30060	225.7
[M]-	483.30170	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.30843

227.8

[M+Na]+

506.29037

229.1

[M-H]-

482.29387

239.7

[M+NH4]+

501.33497

234.2

[M+K]+

522.26431

224.9

[M+H-H2O]+

466.29841

221.2

[M+HCOO]-

528.29935

243.9

[M+CH3COO]-

542.31500

242.1

[M+Na-2H]-

504.27582

230.0

[M]+

483.30060

225.7

[M]-

483.30170

225.7

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

Chembl294788

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe