PubChemLite - 68772-19-0 (C31H29N5O)

Structural Information

Molecular Formula

SMILES

C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)NC4=CC=[N+](C5=CC=CC=C45)C

InChI

InChI=1S/C31H27N5O/c1-35-20-17-27(18-21-35)32-24-12-14-26(15-13-24)34-31(37)16-9-23-7-10-25(11-8-23)33-29-19-22-36(2)30-6-4-3-5-28(29)30/h3-22H,1-2H3,(H,34,37)/p+2/b16-9+

InChIKey

PWRONXNFDDEHNC-CXUHLZMHSA-P

Compound name

(E)-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-3-[4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]prop-2-enamide

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]+	488.24448	227.2
[M+Na]+	510.22642	230.1
[M-H]-	486.22992	237.0
[M+NH4]+	505.27102	229.6
[M+K]+	526.20036	210.3
[M+H-H2O]+	470.23446	217.5
[M+HCOO]-	532.23540	245.4
[M+CH3COO]-	546.25105	234.4
[M+Na-2H]-	508.21187	235.6
[M]+	487.23665	222.8
[M]-	487.23775	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.24448

227.2

[M+Na]+

510.22642

230.1

[M-H]-

486.22992

237.0

[M+NH4]+

505.27102

229.6

[M+K]+

526.20036

210.3

[M+H-H2O]+

470.23446

217.5

[M+HCOO]-

532.23540

245.4

[M+CH3COO]-

546.25105

234.4

[M+Na-2H]-

508.21187

235.6

[M]+

487.23665

222.8

[M]-

487.23775

222.8

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

68772-19-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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