CID 13981353

3,3'-((2,5-dimethylbenzene-1,4-diyl)bis(imino(1,3-dioxobutane-1,2-diyl)diazene-2,1-diyl))bis(4-chlorobenzoic acid)

Structural Information

Molecular Formula
C30H26Cl2N6O8
SMILES
CC1=CC(=C(C=C1NC(=O)C(C(=O)C)N=NC2=C(C=CC(=C2)C(=O)O)Cl)C)NC(=O)C(C(=O)C)N=NC3=C(C=CC(=C3)C(=O)O)Cl
InChI
InChI=1S/C30H26Cl2N6O8/c1-13-9-22(34-28(42)26(16(4)40)38-36-24-12-18(30(45)46)6-8-20(24)32)14(2)10-21(13)33-27(41)25(15(3)39)37-35-23-11-17(29(43)44)5-7-19(23)31/h5-12,25-26H,1-4H3,(H,33,41)(H,34,42)(H,43,44)(H,45,46)
InChIKey
MFNRAHKNWDJWME-UHFFFAOYSA-N
Compound name
3-[[1-[4-[[2-[(5-carboxy-2-chlorophenyl)diazenyl]-3-oxobutanoyl]amino]-2,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-4-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.1189 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.12618 252.5
[M+Na]+ 691.10812 254.4
[M-H]- 667.11162 264.3
[M+NH4]+ 686.15272 252.8
[M+K]+ 707.08206 255.5
[M+H-H2O]+ 651.11616 243.4
[M+HCOO]- 713.11710 267.8
[M+CH3COO]- 727.13275 291.5
[M+Na-2H]- 689.09357 264.9
[M]+ 668.11835 262.3
[M]- 668.11945 262.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.