CID 483052

3-[(6-{[4-(n-{6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}carbamoyl)phenyl]carbonylamino}-1-hydroxy-3-sulfo(2-naphthyl))diazenyl]-2,5,6-trifluorobenzoic acid

Structural Information

Molecular Formula
C42H22F6N6O14S2
SMILES
C1=CC(=CC=C1C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC(=C(C(=C4F)C(=O)O)F)F)S(=O)(=O)O)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC(=C(C(=C7F)C(=O)O)F)F)S(=O)(=O)O
InChI
InChI=1S/C42H22F6N6O14S2/c43-23-13-25(33(47)29(31(23)45)41(59)60)51-53-35-27(69(63,64)65)11-17-9-19(5-7-21(17)37(35)55)49-39(57)15-1-2-16(4-3-15)40(58)50-20-6-8-22-18(10-20)12-28(70(66,67)68)36(38(22)56)54-52-26-14-24(44)32(46)30(34(26)48)42(61)62/h1-14,55-56H,(H,49,57)(H,50,58)(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
MXTMBIHFLIQLCK-UHFFFAOYSA-N
Compound name
3-[[6-[[4-[[6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]benzoyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5,6-trifluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1012.05396 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.0612 314.2
[M+Na]+ 1035.0432 327.1
[M-H]- 1011.0467 322.4
[M+NH4]+ 1030.0878 321.9
[M+K]+ 1051.0171 312.4
[M+H-H2O]+ 995.05122 298.3
[M+HCOO]- 1057.0522 321.6
[M+CH3COO]- 1071.0678 323.2
[M+Na-2H]- 1033.0286 344.9
[M]+ 1012.0534 361.6
[M]- 1012.0545 361.6
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