PubChemLite - Nsc630355 (C25H33N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)CC/C(=N\NC(=O)C[N+]2=CC=CC=C2)/CC(=O)C(C)(C)C)C

InChI

InChI=1S/C25H32N4O3/c1-18-9-10-20(15-19(18)2)26-23(31)12-11-21(16-22(30)25(3,4)5)27-28-24(32)17-29-13-7-6-8-14-29/h6-10,13-15H,11-12,16-17H2,1-5H3,(H-,26,28,31,32)/p+1/b27-21+

InChIKey

REIAFWVYNIGPBU-SZXQPVLSSA-O

Compound name

(4E)-N-(3,4-dimethylphenyl)-7,7-dimethyl-6-oxo-4-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]octanamide

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]+	438.26256	210.7
[M+Na]+	460.24450	212.0
[M-H]-	436.24800	216.5
[M+NH4]+	455.28910	217.8
[M+K]+	476.21844	203.3
[M+H-H2O]+	420.25254	203.0
[M+HCOO]-	482.25348	230.0
[M+CH3COO]-	496.26913	233.5
[M+Na-2H]-	458.22995	212.8
[M]+	437.25473	211.3
[M]-	437.25583	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.26256

210.7

[M+Na]+

460.24450

212.0

[M-H]-

436.24800

216.5

[M+NH4]+

455.28910

217.8

[M+K]+

476.21844

203.3

[M+H-H2O]+

420.25254

203.0

[M+HCOO]-

482.25348

230.0

[M+CH3COO]-

496.26913

233.5

[M+Na-2H]-

458.22995

212.8

[M]+

437.25473

211.3

[M]-

437.25583

211.3

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

Nsc630355

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe