CID 514957

4-[4-[[4,6-bis[(5-methoxypyrimidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methyl-phenyl]azo-5-hydroxy-naphthalene-2,7-disulfonic acid

Structural Information

Molecular Formula
C31H28N12O10S2
SMILES
CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)OC)NC4=NC(=NC(=N4)NC5=NC=NC=C5OC)NC6=NC=NC=C6OC
InChI
InChI=1S/C31H28N12O10S2/c1-15-5-20(36-29-39-30(37-27-24(52-3)11-32-13-34-27)41-31(40-29)38-28-25(53-4)12-33-14-35-28)23(51-2)10-19(15)42-43-21-8-17(54(45,46)47)6-16-7-18(55(48,49)50)9-22(44)26(16)21/h5-14,44H,1-4H3,(H,45,46,47)(H,48,49,50)(H3,32,33,34,35,36,37,38,39,40,41)
InChIKey
AGUHFKPSHOWTTB-UHFFFAOYSA-N
Compound name
4-[[4-[[4,6-bis[(5-methoxypyrimidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

792.1493 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.15658 258.9
[M+Na]+ 815.13852 269.6
[M-H]- 791.14202 251.0
[M+NH4]+ 810.18312 260.9
[M+K]+ 831.11246 250.7
[M+H-H2O]+ 775.14656 240.6
[M+HCOO]- 837.14750 262.0
[M+CH3COO]- 851.16315 265.0
[M+Na-2H]- 813.12397 266.9
[M]+ 792.14875 291.0
[M]- 792.14985 291.0
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.