CID 166263

72243-89-1

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 245.4
[M+Na]+ 718.02512 254.1
[M+NH4]+ 713.06972 245.3
[M+K]+ 733.99906 182.0
[M-H]- 694.02862 245.3
[M+Na-2H]- 716.01057 197.8
[M]+ 695.03535 247.2
[M]- 695.03645 247.2
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.