PubChemLite - Pyrrolo(3,4-c)pyrrole-2,5(1h,4h)-dicarboxylic acid, 3,6-bis(4-chlorophenyl)-1,4-dioxo-, bis(1,1-dimethylpropyl) ester (C30H30Cl2N2O6)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)OC(=O)N1C(=C2C(=C(N(C2=O)C(=O)OC(C)(C)CC)C3=CC=C(C=C3)Cl)C1=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C30H30Cl2N2O6/c1-7-29(3,4)39-27(37)33-23(17-9-13-19(31)14-10-17)21-22(25(33)35)24(18-11-15-20(32)16-12-18)34(26(21)36)28(38)40-30(5,6)8-2/h9-16H,7-8H2,1-6H3

InChIKey

SEDXGGQZJPEEFO-UHFFFAOYSA-N

Compound name

bis(2-methylbutan-2-yl) 1,4-bis(4-chlorophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

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]+	585.15538	240.6
[M+Na]+	607.13732	249.1
[M-H]-	583.14082	249.8
[M+NH4]+	602.18192	248.0
[M+K]+	623.11126	244.0
[M+H-H2O]+	567.14536	233.5
[M+HCOO]-	629.14630	244.9
[M+CH3COO]-	643.16195	253.8
[M+Na-2H]-	605.12277	234.4
[M]+	584.14755	252.3
[M]-	584.14865	252.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.15538

240.6

[M+Na]+

607.13732

249.1

[M-H]-

583.14082

249.8

[M+NH4]+

602.18192

248.0

[M+K]+

623.11126

244.0

[M+H-H2O]+

567.14536

233.5

[M+HCOO]-

629.14630

244.9

[M+CH3COO]-

643.16195

253.8

[M+Na-2H]-

605.12277

234.4

[M]+

584.14755

252.3

[M]-

584.14865

252.3

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

Pyrrolo(3,4-c)pyrrole-2,5(1h,4h)-dicarboxylic acid, 3,6-bis(4-chlorophenyl)-1,4-dioxo-, bis(1,1-dimethylpropyl) ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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