CID 483036

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

Structural Information

Molecular Formula
C51H46N6O16S2
SMILES
C1=CC(=CC=C1CCCCCC(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC(=O)C=C(O4)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)CCCCCC(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C51H46N6O16S2/c58-37-27-40(50(65)52-35-19-21-38-31(23-35)25-42(74(67,68)69)46(48(38)63)56-54-33-15-11-29(12-16-33)7-3-1-5-9-44(59)60)73-41(28-37)51(66)53-36-20-22-39-32(24-36)26-43(75(70,71)72)47(49(39)64)57-55-34-17-13-30(14-18-34)8-4-2-6-10-45(61)62/h11-28,63-64H,1-10H2,(H,52,65)(H,53,66)(H,59,60)(H,61,62)(H,67,68,69)(H,70,71,72)
InChIKey
FXWSPIBQDIPNAE-UHFFFAOYSA-N
Compound name
6-[4-[[6-[[6-[[6-[[4-(5-carboxypentyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]-4-oxopyran-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

1062.2412 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.2485 320.3
[M+Na]+ 1085.2304 330.7
[M-H]- 1061.2339 327.3
[M+NH4]+ 1080.2750 326.9
[M+K]+ 1101.2044 318.5
[M+H-H2O]+ 1045.2385 304.0
[M+HCOO]- 1107.2394 326.5
[M+CH3COO]- 1121.2551 328.0
[M+Na-2H]- 1083.2159 350.5
[M]+ 1062.2407 365.5
[M]- 1062.2417 365.5
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.