CID 136125617

70529-02-1

Structural Information

Molecular Formula
C27H22FN9O11S3
SMILES
CC1=CC(=C(C=C1N=NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)O)N=NC3=C(C=C4C=C(C=CC4=C3O)N(C)C5=NC(=NC(=N5)N)F)S(=O)(=O)O
InChI
InChI=1S/C27H22FN9O11S3/c1-12-7-18(20(38)11-17(12)33-35-19-10-15(49(40,41)42)4-6-21(19)50(43,44)45)34-36-23-22(51(46,47)48)9-13-8-14(3-5-16(13)24(23)39)37(2)27-31-25(28)30-26(29)32-27/h3-11,38-39H,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,29,30,31,32)
InChIKey
XTARRJPIQPYMJO-UHFFFAOYSA-N
Compound name
2-[[4-[[6-[(4-amino-6-fluoro-1,3,5-triazin-2-yl)-methylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

763.0585 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.06578 220.2
[M+Na]+ 786.04772 228.0
[M+NH4]+ 781.09232 225.6
[M+K]+ 802.02166 226.5
[M-H]- 762.05122 219.8
[M+Na-2H]- 784.03317 246.1
[M]+ 763.05795 223.6
[M]- 763.05905 223.6
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