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

literature stripe

Patent stripe

patents stripe