CID 483064

4-[(6-{[4-({6-[(4-carboxyphenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}amino)-2,3-dioxocyclobut-1(4)-enyl]amino}-1-hydroxy-3-sulfo-2-naphthyl)diazenyl]benzoic acid

Structural Information

Molecular Formula
C38H24N6O14S2
SMILES
C1=CC(=CC=C1C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=C(C(=O)C4=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H24N6O14S2/c45-33-25-11-9-23(13-19(25)15-27(59(53,54)55)29(33)43-41-21-5-1-17(2-6-21)37(49)50)39-31-32(36(48)35(31)47)40-24-10-12-26-20(14-24)16-28(60(56,57)58)30(34(26)46)44-42-22-7-3-18(4-8-22)38(51)52/h1-16,39-40,45-46H,(H,49,50)(H,51,52)(H,53,54,55)(H,56,57,58)
InChIKey
ZDCJVYMXMOMUTH-UHFFFAOYSA-N
Compound name
4-[[6-[[2-[[6-[(4-carboxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

852.07916 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.08644 287.3
[M+Na]+ 875.06838 298.9
[M-H]- 851.07188 292.5
[M+NH4]+ 870.11298 293.8
[M+K]+ 891.04232 287.1
[M+H-H2O]+ 835.07642 271.0
[M+HCOO]- 897.07736 294.1
[M+CH3COO]- 911.09301 296.4
[M+Na-2H]- 873.05383 313.5
[M]+ 852.07861 328.7
[M]- 852.07971 328.7
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