CID 172550

Dtxsid30890077

Structural Information

Molecular Formula
C30H22FN7O10S3
SMILES
CN(C1=CC=CC=C1)C2=NC(=NC(=N2)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C6=C(C=C5)C(=CC=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)F
InChI
InChI=1S/C30H22FN7O10S3/c1-38(18-6-3-2-4-7-18)30-34-28(31)33-29(35-30)32-17-10-11-19-16(14-17)15-24(50(43,44)45)25(26(19)39)37-36-22-13-12-20-21(27(22)51(46,47)48)8-5-9-23(20)49(40,41)42/h2-15,39H,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,32,33,34,35)
InChIKey
IIDYEIWNSGXJGF-UHFFFAOYSA-N
Compound name
2-[[6-[[4-fluoro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

755.05743 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.06471 253.8
[M+Na]+ 778.04665 267.6
[M-H]- 754.05015 253.8
[M+NH4]+ 773.09125 259.4
[M+K]+ 794.02059 250.7
[M+H-H2O]+ 738.05469 238.1
[M+HCOO]- 800.05563 260.6
[M+CH3COO]- 814.07128 263.7
[M+Na-2H]- 776.03210 269.1
[M]+ 755.05688 294.3
[M]- 755.05798 294.3
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.