CID 111893

68957-40-4

Structural Information

Molecular Formula
C27H18ClF2N5O7S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)N(CCC(=O)O)C5=C(C(=NC(=N5)F)F)Cl)S(=O)(=O)O)N
InChI
InChI=1S/C27H18ClF2N5O7S/c28-21-25(29)33-27(30)34-26(21)35(10-9-18(36)37)13-7-5-12(6-8-13)32-16-11-17(43(40,41)42)22(31)20-19(16)23(38)14-3-1-2-4-15(14)24(20)39/h1-8,11,32H,9-10,31H2,(H,36,37)(H,40,41,42)
InChIKey
HPAYCMXRVBKEQU-UHFFFAOYSA-N
Compound name
3-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-N-(5-chloro-2,6-difluoropyrimidin-4-yl)anilino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

629.05835 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.06563 236.7
[M+Na]+ 652.04757 244.3
[M-H]- 628.05107 241.6
[M+NH4]+ 647.09217 236.4
[M+K]+ 668.02151 239.1
[M+H-H2O]+ 612.05561 225.3
[M+HCOO]- 674.05655 240.5
[M+CH3COO]- 688.07220 270.4
[M+Na-2H]- 650.03302 239.1
[M]+ 629.05780 241.9
[M]- 629.05890 241.9
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.