CID 136075787

73003-60-8

Structural Information

Molecular Formula
C24H19ClF2N6O11S3
SMILES
CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=C(C=CC(=C3)CN(C)C4=C(C(=NC(=N4)F)F)Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H19ClF2N6O11S3/c1-10(34)28-13-4-6-15(45(36,37)38)12-8-17(47(42,43)44)20(21(35)18(12)13)32-31-14-7-11(3-5-16(14)46(39,40)41)9-33(2)23-19(25)22(26)29-24(27)30-23/h3-8,35H,9H2,1-2H3,(H,28,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
UAAQDRNKJRMIRQ-UHFFFAOYSA-N
Compound name
4-acetamido-6-[[5-[[(5-chloro-2,6-difluoropyrimidin-4-yl)-methylamino]methyl]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

735.99304 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.00032 173.9
[M+Na]+ 758.98226 181.1
[M+NH4]+ 754.02686 178.7
[M+K]+ 774.95620 182.8
[M-H]- 734.98576 172.6
[M+Na-2H]- 756.96771 201.7
[M]+ 735.99249 176.2
[M]- 735.99359 176.2
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.