CID 16130551

1-[(4-{[6-({n-[6-({4-[n-(1,3-dicarboxypropyl)carbamoyl]phenyl}diazenyl)-5-hydroxy-7-sulfo(2-naphthyl)]carbamoyl}carbonylamino)-1-hydroxy-3-sulfo-2-naphthyl]diazenyl}phenyl)carbonylamino]propane-1,3-dicarboxylic acid

Structural Information

Molecular Formula
C46H38N8O20S2
SMILES
C1=CC(=CC=C1C(=O)NC(CCC(=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(=O)NC(CCC(=O)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C46H38N8O20S2/c55-35(56)15-13-31(45(65)66)49-41(61)21-1-5-25(6-2-21)51-53-37-33(75(69,70)71)19-23-17-27(9-11-29(23)39(37)59)47-43(63)44(64)48-28-10-12-30-24(18-28)20-34(76(72,73)74)38(40(30)60)54-52-26-7-3-22(4-8-26)42(62)50-32(46(67)68)14-16-36(57)58/h1-12,17-20,31-32,59-60H,13-16H2,(H,47,63)(H,48,64)(H,49,61)(H,50,62)(H,55,56)(H,57,58)(H,65,66)(H,67,68)(H,69,70,71)(H,72,73,74)
InChIKey
PTIFNGNOMGJXPP-UHFFFAOYSA-N
Compound name
2-[[4-[[6-[[2-[[6-[[4-(1,3-dicarboxypropylcarbamoyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-2-oxoacetyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1086.1644 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1087.1717 314.4
[M+Na]+ 1109.1536 318.7
[M-H]- 1085.1571 323.7
[M+NH4]+ 1104.1982 319.4
[M+K]+ 1125.1276 310.2
[M+H-H2O]+ 1069.1617 294.3
[M+HCOO]- 1131.1626 318.9
[M+CH3COO]- 1145.1783 320.3
[M+Na-2H]- 1107.1391 349.8
[M]+ 1086.1639 355.1
[M]- 1086.1649 355.1
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

patents stripe