PubChemLite - Dtxsid50886230 (C30H22Cl2N6O12)

Structural Information

Molecular Formula

SMILES

CC(=O)C(C(=O)NC1=CC(=C(C=C1Cl)NC(=O)C(C(=O)C)N=NC2=CC=CC(=C2C(=O)O)C(=O)O)Cl)N=NC3=CC=CC(=C3C(=O)O)C(=O)O

InChI

InChI=1S/C30H22Cl2N6O12/c1-11(39)23(37-35-17-7-3-5-13(27(43)44)21(17)29(47)48)25(41)33-19-9-16(32)20(10-15(19)31)34-26(42)24(12(2)40)38-36-18-8-4-6-14(28(45)46)22(18)30(49)50/h3-10,23-24H,1-2H3,(H,33,41)(H,34,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)

InChIKey

IKYJRKWNYMEKNT-UHFFFAOYSA-N

Compound name

3-[[1-[2,5-dichloro-4-[[2-[(2,3-dicarboxyphenyl)diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]phthalic acid

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]+	729.07454	231.8
[M+Na]+	751.05648	234.6
[M-H]-	727.05998	237.5
[M+NH4]+	746.10108	236.0
[M+K]+	767.03042	226.5
[M+H-H2O]+	711.06452	213.3
[M+HCOO]-	773.06546	237.6
[M+CH3COO]-	787.08111	298.1
[M+Na-2H]-	749.04193	269.0
[M]+	728.06671	269.4
[M]-	728.06781	269.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.07454

231.8

[M+Na]+

751.05648

234.6

[M-H]-

727.05998

237.5

[M+NH4]+

746.10108

236.0

[M+K]+

767.03042

226.5

[M+H-H2O]+

711.06452

213.3

[M+HCOO]-

773.06546

237.6

[M+CH3COO]-

787.08111

298.1

[M+Na-2H]-

749.04193

269.0

[M]+

728.06671

269.4

[M]-

728.06781

269.4

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

Dtxsid50886230

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe