CID 13981353

0kw2gdb8sm

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 245.2
[M+Na]+ 691.10812 251.4
[M+NH4]+ 686.15272 244.5
[M+K]+ 707.08206 249.5
[M-H]- 667.11162 248.6
[M+Na-2H]- 689.09357 248.1
[M]+ 668.11835 246.6
[M]- 668.11945 246.6
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.