CID 174940

72152-51-3

Structural Information

Molecular Formula
C26H18ClF2N7O9S3
SMILES
C1=CC2=C(C=CC(=C2N=NC3=C(C=CC(=C3)NC4=C(C=CC(=C4)NC5=C(C(=NC(=N5)F)F)Cl)S(=O)(=O)O)S(=O)(=O)O)N)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C26H18ClF2N7O9S3/c27-22-24(28)33-26(29)34-25(22)32-13-5-8-20(47(40,41)42)17(10-13)31-12-4-9-21(48(43,44)45)18(11-12)35-36-23-15-2-1-3-19(46(37,38)39)14(15)6-7-16(23)30/h1-11,31H,30H2,(H,32,33,34)(H,37,38,39)(H,40,41,42)(H,43,44,45)
InChIKey
JPRWTCPHTUUKOU-UHFFFAOYSA-N
Compound name
6-amino-5-[[5-[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfoanilino]-2-sulfophenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

740.9985 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.00578 243.2
[M+Na]+ 763.98772 257.0
[M-H]- 739.99122 243.5
[M+NH4]+ 759.03232 249.1
[M+K]+ 779.96166 242.7
[M+H-H2O]+ 723.99576 228.7
[M+HCOO]- 785.99670 250.5
[M+CH3COO]- 800.01235 253.9
[M+Na-2H]- 761.97317 264.3
[M]+ 740.99795 281.5
[M]- 740.99905 281.5
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.