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 261.0
[M+Na]+ 786.04772 273.1
[M-H]- 762.05122 260.5
[M+NH4]+ 781.09232 266.0
[M+K]+ 802.02166 258.0
[M+H-H2O]+ 746.05576 245.8
[M+HCOO]- 808.05670 267.0
[M+CH3COO]- 822.07235 269.9
[M+Na-2H]- 784.03317 280.6
[M]+ 763.05795 299.8
[M]- 763.05905 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