CID 483072

4-[(6-{[4-({6-[(4-carboxy-2,3,5,6-tetrafluorophenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}amino)-2,3-dioxocyclobut-1(4)-enyl]amino}-1-hydroxy-3-sulfo(2-naphthyl))diazenyl]-2,3,5,6-tetrafluorobenzoic acid

Structural Information

Molecular Formula
C38H16F8N6O14S2
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC3=C(C(=O)C3=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C(=C(C(=C6F)F)C(=O)O)F)F)S(=O)(=O)O)S(=O)(=O)O)N=NC7=C(C(=C(C(=C7F)F)C(=O)O)F)F)O
InChI
InChI=1S/C38H16F8N6O14S2/c39-19-17(37(57)58)20(40)24(44)29(23(19)43)51-49-27-15(67(61,62)63)7-9-5-11(1-3-13(9)33(27)53)47-31-32(36(56)35(31)55)48-12-2-4-14-10(6-12)8-16(68(64,65)66)28(34(14)54)50-52-30-25(45)21(41)18(38(59)60)22(42)26(30)46/h1-8,47-48,53-54H,(H,57,58)(H,59,60)(H,61,62,63)(H,64,65,66)
InChIKey
FDVJBTDIBNFSCK-UHFFFAOYSA-N
Compound name
4-[[6-[[2-[[6-[(4-carboxy-2,3,5,6-tetrafluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,3,5,6-tetrafluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

996.00385 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.01113 319.8
[M+Na]+ 1018.9931 333.0
[M-H]- 994.99657 326.6
[M+NH4]+ 1014.0377 326.9
[M+K]+ 1034.9670 317.7
[M+H-H2O]+ 979.00111 306.2
[M+HCOO]- 1041.0021 326.6
[M+CH3COO]- 1055.0177 328.1
[M+Na-2H]- 1016.9785 347.8
[M]+ 996.00330 361.2
[M]- 996.00440 361.2
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.