CID 483027

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

Structural Information

Molecular Formula
C45H35N7O14S2
SMILES
C1=CC(=NC(=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)CCC(=O)O)S(=O)(=O)O)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)CCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C45H35N7O14S2/c53-38(54)18-8-24-4-10-28(11-5-24)49-51-40-36(67(61,62)63)22-26-20-30(14-16-32(26)42(40)57)46-44(59)34-2-1-3-35(48-34)45(60)47-31-15-17-33-27(21-31)23-37(68(64,65)66)41(43(33)58)52-50-29-12-6-25(7-13-29)9-19-39(55)56/h1-7,10-17,20-23,57-58H,8-9,18-19H2,(H,46,59)(H,47,60)(H,53,54)(H,55,56)(H,61,62,63)(H,64,65,66)
InChIKey
NZIHFFPMAFYSGT-UHFFFAOYSA-N
Compound name
3-[4-[[6-[[6-[[6-[[4-(2-carboxyethyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

961.16833 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.17561 295.1
[M+Na]+ 984.15755 306.3
[M-H]- 960.16105 300.4
[M+NH4]+ 979.20215 301.5
[M+K]+ 1000.1315 293.0
[M+H-H2O]+ 944.16559 276.7
[M+HCOO]- 1006.1665 301.7
[M+CH3COO]- 1020.1822 303.7
[M+Na-2H]- 982.14300 322.3
[M]+ 961.16778 341.2
[M]- 961.16888 341.2
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