CID 483087

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

Structural Information

Molecular Formula
C38H26Cl2N6O16S2
SMILES
COC1=CC(=C(C=C1C(=O)O)Cl)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=C(C(=C6)OC)C(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H26Cl2N6O16S2/c1-61-27-13-25(23(39)11-21(27)37(51)52)43-45-31-29(63(55,56)57)9-15-7-17(3-5-19(15)33(31)47)41-35(49)36(50)42-18-4-6-20-16(8-18)10-30(64(58,59)60)32(34(20)48)46-44-26-14-28(62-2)22(38(53)54)12-24(26)40/h3-14,47-48H,1-2H3,(H,41,49)(H,42,50)(H,51,52)(H,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
AQKLMCHUVWOCES-UHFFFAOYSA-N
Compound name
4-[[6-[[2-[[6-[(4-carboxy-2-chloro-5-methoxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-2-oxoacetyl]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

956.0224 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.02968 264.0
[M+Na]+ 979.01162 274.9
[M-H]- 955.01512 270.8
[M+NH4]+ 974.05622 270.9
[M+K]+ 994.98556 262.9
[M+H-H2O]+ 939.01966 249.8
[M+HCOO]- 1001.0206 271.8
[M+CH3COO]- 1015.0363 274.6
[M+Na-2H]- 976.99707 296.8
[M]+ 956.02185 305.5
[M]- 956.02295 305.5
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