CID 483048

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

Structural Information

Molecular Formula
C48H40N6O14S2
SMILES
C1=CC(=CC=C1CCCC(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)CCCC(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C48H40N6O14S2/c55-41(56)5-1-3-27-7-15-33(16-8-27)51-53-43-39(69(63,64)65)25-31-23-35(19-21-37(31)45(43)59)49-47(61)29-11-13-30(14-12-29)48(62)50-36-20-22-38-32(24-36)26-40(70(66,67)68)44(46(38)60)54-52-34-17-9-28(10-18-34)4-2-6-42(57)58/h7-26,59-60H,1-6H2,(H,49,61)(H,50,62)(H,55,56)(H,57,58)(H,63,64,65)(H,66,67,68)
InChIKey
SGMRHFNRFSGEGY-UHFFFAOYSA-N
Compound name
4-[4-[[6-[[4-[[6-[[4-(3-carboxypropyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]benzoyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

988.2044 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.21168 303.6
[M+Na]+ 1011.1936 315.2
[M-H]- 987.19712 310.4
[M+NH4]+ 1006.2382 310.5
[M+K]+ 1027.1676 302.5
[M+H-H2O]+ 971.20166 285.3
[M+HCOO]- 1033.2026 310.5
[M+CH3COO]- 1047.2183 312.4
[M+Na-2H]- 1009.1791 333.1
[M]+ 988.20385 350.6
[M]- 988.20495 350.6
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