CID 483088

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

Structural Information

Molecular Formula
C40H32N6O18S2
SMILES
COC1=C(C(=C(C=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=CC(=C6OC)OC)C(=O)O)S(=O)(=O)O)S(=O)(=O)O)OC
InChI
InChI=1S/C40H32N6O18S2/c1-61-25-11-9-23(39(51)52)29(35(25)63-3)43-45-31-27(65(55,56)57)15-17-13-19(5-7-21(17)33(31)47)41-37(49)38(50)42-20-6-8-22-18(14-20)16-28(66(58,59)60)32(34(22)48)46-44-30-24(40(53)54)10-12-26(62-2)36(30)64-4/h5-16,47-48H,1-4H3,(H,41,49)(H,42,50)(H,51,52)(H,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
MVVRVCXFXUPWBV-UHFFFAOYSA-N
Compound name
2-[[6-[[2-[[6-[(6-carboxy-2,3-dimethoxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-2-oxoacetyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3,4-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

948.12146 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.12874 297.8
[M+Na]+ 971.11068 307.5
[M-H]- 947.11418 304.3
[M+NH4]+ 966.15528 303.9
[M+K]+ 987.08462 295.1
[M+H-H2O]+ 931.11872 282.2
[M+HCOO]- 993.11966 304.1
[M+CH3COO]- 1007.1353 306.2
[M+Na-2H]- 969.09613 327.6
[M]+ 948.12091 337.5
[M]- 948.12201 337.5
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