CID 136075826

1,7-naphthalenedisulfonic acid, 4-(benzoylamino)-6-((5-(((4-fluoro-6-((2-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)methyl)-1-sulfo-2-naphthalenyl)azo)-5-hydroxy-, sodium salt

Structural Information

Molecular Formula
C37H27FN8O14S4
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C5=CC=CC(=C5C=C4)CNC6=NC(=NC(=N6)F)NC7=CC=CC=C7S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C37H27FN8O14S4/c38-35-42-36(44-37(43-35)41-24-11-4-5-12-28(24)62(52,53)54)39-18-20-9-6-10-22-21(20)13-14-26(33(22)64(58,59)60)45-46-31-29(63(55,56)57)17-23-27(61(49,50)51)16-15-25(30(23)32(31)47)40-34(48)19-7-2-1-3-8-19/h1-17,47H,18H2,(H,40,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H2,39,41,42,43,44)
InChIKey
FCAQYDQCZBCPTF-UHFFFAOYSA-N
Compound name
4-benzamido-6-[[5-[[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]methyl]-1-sulfonaphthalen-2-yl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

954.05133 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.05861 281.7
[M+Na]+ 977.04055 296.5
[M-H]- 953.04405 284.2
[M+NH4]+ 972.08515 288.2
[M+K]+ 993.01449 279.5
[M+H-H2O]+ 937.04859 267.0
[M+HCOO]- 999.04953 288.7
[M+CH3COO]- 1013.0652 290.9
[M+Na-2H]- 975.02600 298.7
[M]+ 954.05078 325.2
[M]- 954.05188 325.2
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.