CID 73157545

89923-44-4

Structural Information

Molecular Formula
C31H24FN7O10S3
SMILES
CCC1=CC=CC=C1NC2=NC(=NC(=N2)NC3=CC4=C(C=C3)C(=O)C(=NNC5=C(C6=C(C=C5)C(=CC=C6)S(=O)(=O)O)S(=O)(=O)O)C(=C4)S(=O)(=O)O)F
InChI
InChI=1S/C31H24FN7O10S3/c1-2-16-6-3-4-8-22(16)34-31-36-29(32)35-30(37-31)33-18-10-11-19-17(14-18)15-25(51(44,45)46)26(27(19)40)39-38-23-13-12-20-21(28(23)52(47,48)49)7-5-9-24(20)50(41,42)43/h3-15,38H,2H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,33,34,35,36,37)
InChIKey
JHHGDZIQQQXANI-UHFFFAOYSA-N
Compound name
2-[2-[6-[[4-(2-ethylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

769.07306 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.08034 257.5
[M+Na]+ 792.06228 270.4
[M-H]- 768.06578 256.0
[M+NH4]+ 787.10688 262.3
[M+K]+ 808.03622 254.6
[M+H-H2O]+ 752.07032 242.0
[M+HCOO]- 814.07126 263.5
[M+CH3COO]- 828.08691 266.5
[M+Na-2H]- 790.04773 272.6
[M]+ 769.07251 293.6
[M]- 769.07361 293.6
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

No patent data available for this compound.