CID 483008

4-({6-[(n-{6-[(4-carboxy-2,6-dichlorophenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}carbamoyl)amino]-1-hydroxy-3-sulfo(2-naphthyl)}diazenyl)-3,5-dichlorobenzoic acid

Structural Information

Molecular Formula
C35H20Cl4N6O13S2
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC(=O)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C=C(C=C5Cl)C(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(C=C(C=C6Cl)C(=O)O)Cl)O
InChI
InChI=1S/C35H20Cl4N6O13S2/c36-21-7-15(33(48)49)8-22(37)27(21)42-44-29-25(59(53,54)55)11-13-5-17(1-3-19(13)31(29)46)40-35(52)41-18-2-4-20-14(6-18)12-26(60(56,57)58)30(32(20)47)45-43-28-23(38)9-16(34(50)51)10-24(28)39/h1-12,46-47H,(H,48,49)(H,50,51)(H2,40,41,52)(H,53,54,55)(H,56,57,58)
InChIKey
CLVJBCLAPNZJIA-UHFFFAOYSA-N
Compound name
4-[[6-[[6-[(4-carboxy-2,6-dichlorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3,5-dichlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

935.9284 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.93568 233.8
[M+Na]+ 958.91762 246.0
[M-H]- 934.92112 239.9
[M+NH4]+ 953.96222 241.1
[M+K]+ 974.89156 235.1
[M+H-H2O]+ 918.92566 221.9
[M+HCOO]- 980.92660 242.7
[M+CH3COO]- 994.94225 246.1
[M+Na-2H]- 956.90307 267.0
[M]+ 935.92785 274.3
[M]- 935.92895 274.3
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

patents stripe