CID 166459

Einecs 278-110-5

Structural Information

Molecular Formula
C36H26FN9O15S5
SMILES
CC1=C(C=CC(=C1)NC2=NC(=NC(=N2)F)NC3=CC=CC=C3S(=O)(=O)O)N=NC4=C5C=CC(=CC5=C(C=C4)N=NC6=CC7=C(C=C(C=C7S(=O)(=O)O)S(=O)(=O)O)C(=C6)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H26FN9O15S5/c1-18-12-19(38-35-40-34(37)41-36(42-35)39-30-4-2-3-5-31(30)64(53,54)55)6-9-27(18)44-46-28-10-11-29(24-15-21(62(47,48)49)7-8-23(24)28)45-43-20-13-25-26(32(14-20)65(56,57)58)16-22(63(50,51)52)17-33(25)66(59,60)61/h2-17H,1H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H2,38,39,40,41,42)
InChIKey
QQLXHXWMCOEODT-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

1003.0136 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1004.0209 285.3
[M+Na]+ 1026.0028 301.0
[M-H]- 1002.0063 288.6
[M+NH4]+ 1021.0474 292.3
[M+K]+ 1041.9768 283.7
[M+H-H2O]+ 986.01086 273.0
[M+HCOO]- 1048.0118 292.6
[M+CH3COO]- 1062.0275 294.6
[M+Na-2H]- 1023.9883 302.5
[M]+ 1003.0131 328.8
[M]- 1003.0141 328.8
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