CID 483012

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

Structural Information

Molecular Formula
C45H38N8O19S2
SMILES
C1=CC(=CC=C1C(=O)NC(CCC(=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(=O)NC(CCC(=O)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C45H38N8O19S2/c54-35(55)15-13-31(43(62)63)48-41(60)21-1-5-25(6-2-21)50-52-37-33(73(67,68)69)19-23-17-27(9-11-29(23)39(37)58)46-45(66)47-28-10-12-30-24(18-28)20-34(74(70,71)72)38(40(30)59)53-51-26-7-3-22(4-8-26)42(61)49-32(44(64)65)14-16-36(56)57/h1-12,17-20,31-32,58-59H,13-16H2,(H,48,60)(H,49,61)(H,54,55)(H,56,57)(H,62,63)(H,64,65)(H2,46,47,66)(H,67,68,69)(H,70,71,72)
InChIKey
OZGOFJLRLXRMHD-UHFFFAOYSA-N
Compound name
2-[[4-[[6-[[6-[[4-(1,3-dicarboxypropylcarbamoyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-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

1058.1694 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1059.1767 311.5
[M+Na]+ 1081.1586 316.6
[M-H]- 1057.1621 320.0
[M+NH4]+ 1076.2032 316.7
[M+K]+ 1097.1326 308.2
[M+H-H2O]+ 1041.1667 291.8
[M+HCOO]- 1103.1676 316.2
[M+CH3COO]- 1117.1833 317.8
[M+Na-2H]- 1079.1441 346.4
[M]+ 1058.1689 352.9
[M]- 1058.1699 352.9
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