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
3
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]+ 630.065626 236.7
[M+Na]+ 652.047568 244.3
[M-H]- 628.051074 241.6
[M+NH4]+ 647.092173 236.4
[M+K]+ 668.021508 239.1
[M+H-H2O]+ 612.055610 225.3
[M+HCOO]- 674.056551 240.5
[M+CH3COO]- 688.072201 270.4
[M+Na-2H]- 650.033016 239.1
[M]+ 629.05780142 241.9
[M]- 629.05889858 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.