CID 11970799

84100-75-4

Structural Information

Molecular Formula
C26H18ClF2N5O8S2
SMILES
CC1=CC(=C(C=C1S(=O)(=O)O)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)CNC5=C(C(=NC(=N5)F)F)Cl
InChI
InChI=1S/C26H18ClF2N5O8S2/c1-10-6-11(9-31-25-20(27)24(28)33-26(29)34-25)14(7-16(10)43(37,38)39)32-15-8-17(44(40,41)42)21(30)19-18(15)22(35)12-4-2-3-5-13(12)23(19)36/h2-8,32H,9,30H2,1H3,(H,31,33,34)(H,37,38,39)(H,40,41,42)
InChIKey
IQIADRHFDNVZIZ-UHFFFAOYSA-N
Compound name
1-amino-4-[2-[[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]methyl]-4-methyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

665.0253 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.03258 240.4
[M+Na]+ 688.01452 249.7
[M+NH4]+ 683.05912 240.8
[M+K]+ 703.98846 243.4
[M-H]- 664.01802 240.5
[M+Na-2H]- 685.99997 243.6
[M]+ 665.02475 242.4
[M]- 665.02585 242.4
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.