CID 166263

Dtxsid80890209

Structural Information

Molecular Formula
C27H20ClF2N5O9S2
SMILES
CN(CC1=C(C=CC(=C1S(=O)(=O)O)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)OC)C5=C(C(=NC(=N5)F)F)Cl
InChI
InChI=1S/C27H20ClF2N5O9S2/c1-35(26-20(28)25(29)33-27(30)34-26)10-13-16(44-2)8-7-14(24(13)46(41,42)43)32-15-9-17(45(38,39)40)21(31)19-18(15)22(36)11-5-3-4-6-12(11)23(19)37/h3-9,32H,10,31H2,1-2H3,(H,38,39,40)(H,41,42,43)
InChIKey
JJECGQNZODGWIN-UHFFFAOYSA-N
Compound name
1-amino-4-[3-[[(5-chloro-2,6-difluoropyrimidin-4-yl)-methylamino]methyl]-4-methoxy-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

695.0359 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.04318 246.6
[M+Na]+ 718.02512 253.2
[M-H]- 694.02862 250.5
[M+NH4]+ 713.06972 243.7
[M+K]+ 733.99906 249.1
[M+H-H2O]+ 678.03316 236.5
[M+HCOO]- 740.03410 245.1
[M+CH3COO]- 754.04975 279.6
[M+Na-2H]- 716.01057 253.6
[M]+ 695.03535 254.8
[M]- 695.03645 254.8
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.