PubChemLite - Chembl64591 (C30H33N2O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC3=C(C=C2)OCC(=C3)C(=O)NC4=CC=C(C=C4)C[N+]5(CCCCC5)C

InChI

InChI=1S/C30H32N2O2/c1-22-6-10-24(11-7-22)25-12-15-29-26(18-25)19-27(21-34-29)30(33)31-28-13-8-23(9-14-28)20-32(2)16-4-3-5-17-32/h6-15,18-19H,3-5,16-17,20-21H2,1-2H3/p+1

InChIKey

FWIATNJEFIMESS-UHFFFAOYSA-O

Compound name

6-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-2H-chromene-3-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]+	454.26148	218.1
[M+Na]+	476.24342	220.3
[M-H]-	452.24692	228.7
[M+NH4]+	471.28802	224.9
[M+K]+	492.21736	208.8
[M+H-H2O]+	436.25146	206.7
[M+HCOO]-	498.25240	230.5
[M+CH3COO]-	512.26805	229.3
[M+Na-2H]-	474.22887	220.8
[M]+	453.25365	211.6
[M]-	453.25475	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.26148

218.1

[M+Na]+

476.24342

220.3

[M-H]-

452.24692

228.7

[M+NH4]+

471.28802

224.9

[M+K]+

492.21736

208.8

[M+H-H2O]+

436.25146

206.7

[M+HCOO]-

498.25240

230.5

[M+CH3COO]-

512.26805

229.3

[M+Na-2H]-

474.22887

220.8

[M]+

453.25365

211.6

[M]-

453.25475

211.6

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

Chembl64591

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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