CID 483031

4-[(6-{[6-(n-{6-[(4-carboxy-2-chloro-5-methoxyphenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}carbamoyl)(2-pyridyl)]carbonylamino}-1-hydroxy-3-sulfo(2-naphthyl))diazenyl]-5-chloro-2-methoxybenzoic acid

Structural Information

Molecular Formula
C43H29Cl2N7O16S2
SMILES
COC1=CC(=C(C=C1C(=O)O)Cl)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=NC(=CC=C4)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=C(C(=C7)OC)C(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C43H29Cl2N7O16S2/c1-67-32-16-30(26(44)14-24(32)42(57)58)49-51-36-34(69(61,62)63)12-18-10-20(6-8-22(18)38(36)53)46-40(55)28-4-3-5-29(48-28)41(56)47-21-7-9-23-19(11-21)13-35(70(64,65)66)37(39(23)54)52-50-31-17-33(68-2)25(43(59)60)15-27(31)45/h3-17,53-54H,1-2H3,(H,46,55)(H,47,56)(H,57,58)(H,59,60)(H,61,62,63)(H,64,65,66)
InChIKey
XXZUDGKXDLAAJF-UHFFFAOYSA-N
Compound name
4-[[6-[[6-[[6-[(4-carboxy-2-chloro-5-methoxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-chloro-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1033.049 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1034.0563 275.1
[M+Na]+ 1056.0382 287.1
[M-H]- 1032.0417 281.7
[M+NH4]+ 1051.0828 282.1
[M+K]+ 1072.0122 272.9
[M+H-H2O]+ 1016.0463 259.7
[M+HCOO]- 1078.0472 282.7
[M+CH3COO]- 1092.0629 285.2
[M+Na-2H]- 1054.0237 305.9
[M]+ 1033.0485 319.0
[M]- 1033.0495 319.0
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