PubChemLite - Chembl294501 (C30H35N2O3)

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)CCCO

InChI

InChI=1S/C30H34N2O3/c1-22-5-9-24(10-6-22)25-11-14-29-27(19-25)20-26(15-18-35-29)30(34)31-28-12-7-23(8-13-28)21-32(2,3)16-4-17-33/h5-14,19-20,33H,4,15-18,21H2,1-3H3/p+1

InChIKey

PCROXFFKMNLHDE-UHFFFAOYSA-O

Compound name

3-hydroxypropyl-dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]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]+	472.27205	223.1
[M+Na]+	494.25399	224.9
[M-H]-	470.25749	234.1
[M+NH4]+	489.29859	229.3
[M+K]+	510.22793	220.7
[M+H-H2O]+	454.26203	216.6
[M+HCOO]-	516.26297	239.5
[M+CH3COO]-	530.27862	235.7
[M+Na-2H]-	492.23944	227.1
[M]+	471.26422	220.6
[M]-	471.26532	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.27205

223.1

[M+Na]+

494.25399

224.9

[M-H]-

470.25749

234.1

[M+NH4]+

489.29859

229.3

[M+K]+

510.22793

220.7

[M+H-H2O]+

454.26203

216.6

[M+HCOO]-

516.26297

239.5

[M+CH3COO]-

530.27862

235.7

[M+Na-2H]-

492.23944

227.1

[M]+

471.26422

220.6

[M]-

471.26532

220.6

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

Chembl294501

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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