CID 14735962

28950-66-5

Structural Information

Molecular Formula
C28H28Cl2N10O8S2
SMILES
C1COCCN1C2=NC(=NC(=N2)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)Cl)N6CCOCC6)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C28H28Cl2N10O8S2/c29-23-33-25(37-27(35-23)39-7-11-47-12-8-39)31-19-5-3-17(21(15-19)49(41,42)43)1-2-18-4-6-20(16-22(18)50(44,45)46)32-26-34-24(30)36-28(38-26)40-9-13-48-14-10-40/h1-6,15-16H,7-14H2,(H,41,42,43)(H,44,45,46)(H,31,33,35,37)(H,32,34,36,38)/b2-1+
InChIKey
KFDYZSPFVRTLML-OWOJBTEDSA-N
Compound name
5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

766.091 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.098276 213.8
[M+Na]+ 789.080218 221.7
[M-H]- 765.083724 202.9
[M+NH4]+ 784.124823 214.2
[M+K]+ 805.054158 205.0
[M+H-H2O]+ 749.088260 230.8
[M+HCOO]- 811.089201 216.4
[M+CH3COO]- 825.104851 220.5
[M+Na-2H]- 787.065666 219.8
[M]+ 766.09045142 235.6
[M]- 766.09154858 235.6
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

patents stripe