CID 479698

3-[[6-[[6-(3-carboxy-2,4,5-trifluoro-phenyl)azo-5-hydroxy-7-sulfo-2-naphthyl]carbamoylamino]-1-hydroxy-3-sulfo-2-naphthyl]azo]-2,5,6-trifluoro-benzoic acid

Structural Information

Molecular Formula
C35H18F6N6O13S2
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC(=O)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=CC(=C(C(=C5F)C(=O)O)F)F)S(=O)(=O)O)S(=O)(=O)O)N=NC6=CC(=C(C(=C6F)C(=O)O)F)F)O
InChI
InChI=1S/C35H18F6N6O13S2/c36-17-9-19(27(40)23(25(17)38)33(50)51)44-46-29-21(61(55,56)57)7-11-5-13(1-3-15(11)31(29)48)42-35(54)43-14-2-4-16-12(6-14)8-22(62(58,59)60)30(32(16)49)47-45-20-10-18(37)26(39)24(28(20)41)34(52)53/h1-10,48-49H,(H,50,51)(H,52,53)(H2,42,43,54)(H,55,56,57)(H,58,59,60)
InChIKey
QUMVXVNRLCKLFG-UHFFFAOYSA-N
Compound name
3-[[6-[[6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5,6-trifluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

908.0278 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.03508 298.6
[M+Na]+ 931.01702 310.6
[M-H]- 907.02052 304.7
[M+NH4]+ 926.06162 305.5
[M+K]+ 946.99096 297.4
[M+H-H2O]+ 891.02506 283.8
[M+HCOO]- 953.02600 305.7
[M+CH3COO]- 967.04165 307.7
[M+Na-2H]- 929.00247 328.3
[M]+ 908.02725 342.0
[M]- 908.02835 342.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.