CID 15702378

Dtxsid901110261

Structural Information

Molecular Formula
C28H20Cl4N6O8
SMILES
CC(=O)C(C(=O)NC1=CC(=C(C=C1Cl)NC(=O)C(C(=O)C)N=NC2=C(C=CC(=C2)C(=O)O)Cl)Cl)N=NC3=C(C=CC(=C3)C(=O)O)Cl
InChI
InChI=1S/C28H20Cl4N6O8/c1-11(39)23(37-35-21-7-13(27(43)44)3-5-15(21)29)25(41)33-19-9-18(32)20(10-17(19)31)34-26(42)24(12(2)40)38-36-22-8-14(28(45)46)4-6-16(22)30/h3-10,23-24H,1-2H3,(H,33,41)(H,34,42)(H,43,44)(H,45,46)
InChIKey
BRYSQIQCMVSXEP-UHFFFAOYSA-N
Compound name
3-[[1-[4-[[2-[(5-carboxy-2-chlorophenyl)diazenyl]-3-oxobutanoyl]amino]-2,5-dichloroanilino]-1,3-dioxobutan-2-yl]diazenyl]-4-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

708.00964 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.01692 248.0
[M+Na]+ 730.99886 250.8
[M-H]- 707.00236 257.6
[M+NH4]+ 726.04346 248.0
[M+K]+ 746.97280 251.8
[M+H-H2O]+ 691.00690 242.1
[M+HCOO]- 753.00784 254.4
[M+CH3COO]- 767.02349 289.2
[M+Na-2H]- 728.98431 241.8
[M]+ 708.00909 258.4
[M]- 708.01019 258.4
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.