CID 483069

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

Structural Information

Molecular Formula
C44H32N6O18S2
SMILES
C1=CC(=CC=C1C(CC(=O)O)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=CC=C(C=C7)C(CC(=O)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C44H32N6O18S2/c51-33(52)17-29(43(59)60)19-1-5-23(6-2-19)47-49-35-31(69(63,64)65)15-21-13-25(9-11-27(21)39(35)55)45-37-38(42(58)41(37)57)46-26-10-12-28-22(14-26)16-32(70(66,67)68)36(40(28)56)50-48-24-7-3-20(4-8-24)30(44(61)62)18-34(53)54/h1-16,29-30,45-46,55-56H,17-18H2,(H,51,52)(H,53,54)(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
GJDPKOSASAGADV-UHFFFAOYSA-N
Compound name
2-[4-[[6-[[2-[[6-[[4-(1,2-dicarboxyethyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

996.12146 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.12874 306.2
[M+Na]+ 1019.1107 315.3
[M-H]- 995.11418 314.2
[M+NH4]+ 1014.1553 312.4
[M+K]+ 1035.0846 303.4
[M+H-H2O]+ 979.11872 288.4
[M+HCOO]- 1041.1197 312.3
[M+CH3COO]- 1055.1353 314.0
[M+Na-2H]- 1017.0961 335.4
[M]+ 996.12091 348.1
[M]- 996.12201 348.1
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.