CID 479701

1-{4-[(6-{[(6-{[4-(1,2-dicarboxyethyl)phenyl]diazenyl}-5-hydroxy-7-sulfo(2-naphthyl))amino]carbonylamino}-1-hydroxy-3-sulfo-2-naphthyl)diazenyl]phenyl}ethane-1,2-dicarboxylic acid

Structural Information

Molecular Formula
C41H32N6O17S2
SMILES
C1=CC(=CC=C1C(CC(=O)O)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=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/C41H32N6O17S2/c48-33(49)17-29(39(54)55)19-1-5-23(6-2-19)44-46-35-31(65(59,60)61)15-21-13-25(9-11-27(21)37(35)52)42-41(58)43-26-10-12-28-22(14-26)16-32(66(62,63)64)36(38(28)53)47-45-24-7-3-20(4-8-24)30(40(56)57)18-34(50)51/h1-16,29-30,52-53H,17-18H2,(H,48,49)(H,50,51)(H,54,55)(H,56,57)(H2,42,43,58)(H,59,60,61)(H,62,63,64)
InChIKey
JGUVIRIKLSGLEV-UHFFFAOYSA-N
Compound name
2-[4-[[6-[[6-[[4-(1,2-dicarboxyethyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

944.1265 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.13378 290.9
[M+Na]+ 967.11572 299.0
[M-H]- 943.11922 298.5
[M+NH4]+ 962.16032 297.0
[M+K]+ 983.08966 288.5
[M+H-H2O]+ 927.12376 272.6
[M+HCOO]- 989.12470 297.1
[M+CH3COO]- 1003.1404 299.3
[M+Na-2H]- 965.10117 322.1
[M]+ 944.12595 334.6
[M]- 944.12705 334.6
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