PubChemLite - Nsc670552 (C25H24ClN3O8)

Structural Information

Molecular Formula

SMILES

CC1(/C(=C/C(=C/C(=O)OC)/C(=O)OC)/C(=C(N1C2=CC=C(C=C2)Cl)N)C#N)/C(=C/C(=O)OC)/C(=O)OC

InChI

InChI=1S/C25H24ClN3O8/c1-25(19(24(33)37-5)12-21(31)35-3)18(10-14(23(32)36-4)11-20(30)34-2)17(13-27)22(28)29(25)16-8-6-15(26)7-9-16/h6-12H,28H2,1-5H3/b14-11-,18-10+,19-12+

InChIKey

LBTCIJAMDZQOQH-RRRLQUOKSA-N

Compound name

dimethyl (Z)-2-[(E)-[5-amino-1-(4-chlorophenyl)-4-cyano-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2-methylpyrrol-3-ylidene]methyl]but-2-enedioate

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]+	530.13248	220.3
[M+Na]+	552.11442	227.7
[M-H]-	528.11792	224.2
[M+NH4]+	547.15902	227.5
[M+K]+	568.08836	223.6
[M+H-H2O]+	512.12246	208.0
[M+HCOO]-	574.12340	229.5
[M+CH3COO]-	588.13905	250.3
[M+Na-2H]-	550.09987	212.0
[M]+	529.12465	222.1
[M]-	529.12575	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.13248

220.3

[M+Na]+

552.11442

227.7

[M-H]-

528.11792

224.2

[M+NH4]+

547.15902

227.5

[M+K]+

568.08836

223.6

[M+H-H2O]+

512.12246

208.0

[M+HCOO]-

574.12340

229.5

[M+CH3COO]-

588.13905

250.3

[M+Na-2H]-

550.09987

212.0

[M]+

529.12465

222.1

[M]-

529.12575

222.1

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

Nsc670552

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe