CID 21363066

Ec 419-520-8

Structural Information

Molecular Formula
C28H26ClN7O11S3
SMILES
CC(C)(CNC1=CC(=C(C2=C1C(=O)C3=CC=CC=C3C2=O)N)S(=O)(=O)O)CNC4=NC(=NC(=N4)Cl)NC5=C(C=CC(=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H26ClN7O11S3/c1-28(2,11-31-17-10-19(50(45,46)47)22(30)21-20(17)23(37)14-5-3-4-6-15(14)24(21)38)12-32-26-34-25(29)35-27(36-26)33-16-9-13(48(39,40)41)7-8-18(16)49(42,43)44/h3-10,31H,11-12,30H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,32,33,34,35,36)
InChIKey
XDGLHFJPQZBTEV-UHFFFAOYSA-N
Compound name
2-[[4-[[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,2-dimethylpropyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

767.0541 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.06138 237.4
[M+Na]+ 790.04332 249.7
[M-H]- 766.04682 235.4
[M+NH4]+ 785.08792 241.9
[M+K]+ 806.01726 234.6
[M+H-H2O]+ 750.05136 223.4
[M+HCOO]- 812.05230 243.5
[M+CH3COO]- 826.06795 247.0
[M+Na-2H]- 788.02877 254.1
[M]+ 767.05355 269.0
[M]- 767.05465 269.0
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

patents stripe