CID 44151047

149530-93-8

Structural Information

Molecular Formula
C26H19ClFN5O8S2
SMILES
CC1=CC(=C(C(=C1)S(=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)Cl
InChI
InChI=1S/C26H19ClFN5O8S2/c1-11-6-12(9-30-26-20(27)25(28)31-10-32-26)22(17(7-11)43(39,40)41)33-15-8-16(42(36,37)38)21(29)19-18(15)23(34)13-4-2-3-5-14(13)24(19)35/h2-8,10,33H,9,29H2,1H3,(H,30,31,32)(H,36,37,38)(H,39,40,41)
InChIKey
XFDFWLMDUMISEF-UHFFFAOYSA-N
Compound name
1-amino-4-[2-[[(5-chloro-6-fluoropyrimidin-4-yl)amino]methyl]-4-methyl-6-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

647.0348 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.04208 238.6
[M+Na]+ 670.02402 245.8
[M-H]- 646.02752 242.5
[M+NH4]+ 665.06862 237.2
[M+K]+ 685.99796 239.6
[M+H-H2O]+ 630.03206 229.7
[M+HCOO]- 692.03300 238.0
[M+CH3COO]- 706.04865 268.6
[M+Na-2H]- 668.00947 245.8
[M]+ 647.03425 244.6
[M]- 647.03535 244.6
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.