CID 483086

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

Structural Information

Molecular Formula
C38H28N6O16S2
SMILES
COC1=C(C=CC(=C1)C(=O)O)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)C(=O)O)OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H28N6O16S2/c1-59-27-13-17(37(49)50)3-9-25(27)41-43-31-29(61(53,54)55)15-19-11-21(5-7-23(19)33(31)45)39-35(47)36(48)40-22-6-8-24-20(12-22)16-30(62(56,57)58)32(34(24)46)44-42-26-10-4-18(38(51)52)14-28(26)60-2/h3-16,45-46H,1-2H3,(H,39,47)(H,40,48)(H,49,50)(H,51,52)(H,53,54,55)(H,56,57,58)
InChIKey
GXRHNTSLDLUDIG-UHFFFAOYSA-N
Compound name
4-[[6-[[2-[[6-[(4-carboxy-2-methoxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-2-oxoacetyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

888.10034 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.10762 286.2
[M+Na]+ 911.08956 296.1
[M-H]- 887.09306 292.2
[M+NH4]+ 906.13416 292.4
[M+K]+ 927.06350 284.5
[M+H-H2O]+ 871.09760 269.8
[M+HCOO]- 933.09854 292.8
[M+CH3COO]- 947.11419 295.1
[M+Na-2H]- 909.07501 315.4
[M]+ 888.09979 327.9
[M]- 888.10089 327.9
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