CID 16130541

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

Structural Information

Molecular Formula
C47H35N7O18S2
SMILES
C1=CC(=NC(=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)C(CC(=O)O)C(=O)O)S(=O)(=O)O)C(=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
InChI
InChI=1S/C47H35N7O18S2/c55-38(56)20-32(46(63)64)22-4-8-26(9-5-22)51-53-40-36(73(67,68)69)18-24-16-28(12-14-30(24)42(40)59)48-44(61)34-2-1-3-35(50-34)45(62)49-29-13-15-31-25(17-29)19-37(74(70,71)72)41(43(31)60)54-52-27-10-6-23(7-11-27)33(47(65)66)21-39(57)58/h1-19,32-33,59-60H,20-21H2,(H,48,61)(H,49,62)(H,55,56)(H,57,58)(H,63,64)(H,65,66)(H,67,68,69)(H,70,71,72)
InChIKey
OJNMTMGYAVJHRD-UHFFFAOYSA-N
Compound name
2-[4-[[6-[[6-[[6-[[4-(1,2-dicarboxyethyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]pyridine-2-carbonyl]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

1049.148 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.1553 303.8
[M+Na]+ 1072.1372 312.3
[M-H]- 1048.1407 311.9
[M+NH4]+ 1067.1818 309.9
[M+K]+ 1088.1112 299.6
[M+H-H2O]+ 1032.1453 284.2
[M+HCOO]- 1094.1462 309.8
[M+CH3COO]- 1108.1619 311.5
[M+Na-2H]- 1070.1227 333.7
[M]+ 1049.1475 349.6
[M]- 1049.1485 349.6
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