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]+ 764.065776 261.0
[M+Na]+ 786.047718 273.1
[M-H]- 762.051224 260.5
[M+NH4]+ 781.092323 266.0
[M+K]+ 802.021658 258.0
[M+H-H2O]+ 746.055760 245.8
[M+HCOO]- 808.056701 267.0
[M+CH3COO]- 822.072351 269.9
[M+Na-2H]- 784.033166 280.6
[M]+ 763.05795142 299.8
[M]- 763.05904858 299.8
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