CID 483071

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

Structural Information

Molecular Formula
C40H28N6O16S2
SMILES
COC1=C(C=CC(=C1)C(=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=C(C=C(C=C7)C(=O)O)OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H28N6O16S2/c1-61-27-13-17(39(51)52)3-9-25(27)43-45-31-29(63(55,56)57)15-19-11-21(5-7-23(19)35(31)47)41-33-34(38(50)37(33)49)42-22-6-8-24-20(12-22)16-30(64(58,59)60)32(36(24)48)46-44-26-10-4-18(40(53)54)14-28(26)62-2/h3-16,41-42,47-48H,1-2H3,(H,51,52)(H,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
LPKAUQGGAKBDOY-UHFFFAOYSA-N
Compound name
4-[[6-[[2-[[6-[(4-carboxy-2-methoxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]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

912.10034 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.10762 298.5
[M+Na]+ 935.08956 310.0
[M-H]- 911.09306 304.1
[M+NH4]+ 930.13416 304.9
[M+K]+ 951.06350 297.2
[M+H-H2O]+ 895.09760 282.9
[M+HCOO]- 957.09854 305.0
[M+CH3COO]- 971.11419 307.0
[M+Na-2H]- 933.07501 325.2
[M]+ 912.09979 338.3
[M]- 912.10089 338.3
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