PubChemLite - Nsc658492 (C25H21N3O7)

Structural Information

Molecular Formula

SMILES

CC(=O)N=C1N(/C(=C\C2=CC(=C(C=C2)OC)OC)/C(=O)N1/C=C\3/C(=O)C4=CC=CC=C4OC3=O)C

InChI

InChI=1S/C25H21N3O7/c1-14(29)26-25-27(2)18(11-15-9-10-20(33-3)21(12-15)34-4)23(31)28(25)13-17-22(30)16-7-5-6-8-19(16)35-24(17)32/h5-13H,1-4H3/b17-13-,18-11-,26-25?

InChIKey

BCBYRGIBXNMMSF-MWFAYXFGSA-N

Compound name

N-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]-3-methyl-5-oxoimidazolidin-2-ylidene]acetamide

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]+	476.14522	212.2
[M+Na]+	498.12716	220.5
[M-H]-	474.13066	222.7
[M+NH4]+	493.17176	219.1
[M+K]+	514.10110	216.9
[M+H-H2O]+	458.13520	202.0
[M+HCOO]-	520.13614	228.9
[M+CH3COO]-	534.15179	243.2
[M+Na-2H]-	496.11261	208.3
[M]+	475.13739	216.6
[M]-	475.13849	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.14522

212.2

[M+Na]+

498.12716

220.5

[M-H]-

474.13066

222.7

[M+NH4]+

493.17176

219.1

[M+K]+

514.10110

216.9

[M+H-H2O]+

458.13520

202.0

[M+HCOO]-

520.13614

228.9

[M+CH3COO]-

534.15179

243.2

[M+Na-2H]-

496.11261

208.3

[M]+

475.13739

216.6

[M]-

475.13849

216.6

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

Nsc658492

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe