CID 483028

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

Structural Information

Molecular Formula
C51H47N7O14S2
SMILES
C1=CC(=NC(=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)CCCCCC(=O)O)S(=O)(=O)O)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)CCCCCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C51H47N7O14S2/c59-44(60)12-5-1-3-8-30-14-18-34(19-15-30)55-57-46-42(73(67,68)69)28-32-26-36(22-24-38(32)48(46)63)52-50(65)40-10-7-11-41(54-40)51(66)53-37-23-25-39-33(27-37)29-43(74(70,71)72)47(49(39)64)58-56-35-20-16-31(17-21-35)9-4-2-6-13-45(61)62/h7,10-11,14-29,63-64H,1-6,8-9,12-13H2,(H,52,65)(H,53,66)(H,59,60)(H,61,62)(H,67,68,69)(H,70,71,72)
InChIKey
UKDVKZNUYNRBNN-UHFFFAOYSA-N
Compound name
6-[4-[[6-[[6-[[6-[[4-(5-carboxypentyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1045.2622 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1046.2695 310.4
[M+Na]+ 1068.2514 321.7
[M-H]- 1044.2549 315.8
[M+NH4]+ 1063.2960 316.7
[M+K]+ 1084.2254 307.6
[M+H-H2O]+ 1028.2595 291.5
[M+HCOO]- 1090.2604 316.5
[M+CH3COO]- 1104.2761 318.2
[M+Na-2H]- 1066.2369 338.0
[M]+ 1045.2617 356.2
[M]- 1045.2627 356.2
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

No patent data available for this compound.