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 231.4
[M+Na]+ 758.98226 243.7
[M-H]- 734.98576 232.5
[M+NH4]+ 754.02686 236.9
[M+K]+ 774.95620 227.8
[M+H-H2O]+ 718.99030 218.0
[M+HCOO]- 780.99124 238.6
[M+CH3COO]- 795.00689 281.2
[M+Na-2H]- 756.96771 253.1
[M]+ 735.99249 267.0
[M]- 735.99359 267.0
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.