CID 44145285

72659-71-3

Structural Information

Molecular Formula
C28H22ClF2N5O8S2
SMILES
CC1=CC(=C(C(=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)C)CN(C)C5=C(C(=NC(=N5)F)F)Cl)S(=O)(=O)O
InChI
InChI=1S/C28H22ClF2N5O8S2/c1-11-8-17(45(39,40)41)15(10-36(3)27-21(29)26(30)34-28(31)35-27)12(2)23(11)33-16-9-18(46(42,43)44)22(32)20-19(16)24(37)13-6-4-5-7-14(13)25(20)38/h4-9,33H,10,32H2,1-3H3,(H,39,40,41)(H,42,43,44)
InChIKey
MSGRDAYDTJWVEX-UHFFFAOYSA-N
Compound name
1-amino-4-[3-[[(5-chloro-2,6-difluoropyrimidin-4-yl)-methylamino]methyl]-2,6-dimethyl-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.05664 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.06392 250.4
[M+Na]+ 716.04586 257.8
[M-H]- 692.04936 254.5
[M+NH4]+ 711.09046 248.0
[M+K]+ 732.01980 252.7
[M+H-H2O]+ 676.05390 240.4
[M+HCOO]- 738.05484 248.2
[M+CH3COO]- 752.07049 281.4
[M+Na-2H]- 714.03131 255.3
[M]+ 693.05609 258.0
[M]- 693.05719 258.0
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.