CID 479708

N,n'-bis-(2-(5-hydroxy-6-(azo-(4-succinic acid))-7-naphthalenesulfonic acid))oxalamide

Structural Information

Molecular Formula
C42H32N6O18S2
SMILES
C1=CC(=CC=C1C(CC(=O)O)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=CC=C(C=C6)C(CC(=O)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H32N6O18S2/c49-33(50)17-29(41(57)58)19-1-5-23(6-2-19)45-47-35-31(67(61,62)63)15-21-13-25(9-11-27(21)37(35)53)43-39(55)40(56)44-26-10-12-28-22(14-26)16-32(68(64,65)66)36(38(28)54)48-46-24-7-3-20(4-8-24)30(42(59)60)18-34(51)52/h1-16,29-30,53-54H,17-18H2,(H,43,55)(H,44,56)(H,49,50)(H,51,52)(H,57,58)(H,59,60)(H,61,62,63)(H,64,65,66)
InChIKey
IEECXIXAIJZVJQ-UHFFFAOYSA-N
Compound name
2-[4-[[6-[[2-[[6-[[4-(1,2-dicarboxyethyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-2-oxoacetyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

972.12146 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.12874 293.7
[M+Na]+ 995.11068 301.0
[M-H]- 971.11418 302.1
[M+NH4]+ 990.15528 299.7
[M+K]+ 1011.0846 290.4
[M+H-H2O]+ 955.11872 275.1
[M+HCOO]- 1017.1197 299.8
[M+CH3COO]- 1031.1353 301.8
[M+Na-2H]- 993.09613 325.5
[M]+ 972.12091 337.3
[M]- 972.12201 337.3
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

No patent data available for this compound.