CID 461541

3-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methylcarbamoylamino]-n,n-dimethyl-benzamide

Structural Information

Molecular Formula
C22H28N8O2
SMILES
CC1(N=C(N=C(N1C2=CC=C(C=C2)CNC(=O)NC3=CC=CC(=C3)C(=O)N(C)C)N)N)C
InChI
InChI=1S/C22H28N8O2/c1-22(2)28-19(23)27-20(24)30(22)17-10-8-14(9-11-17)13-25-21(32)26-16-7-5-6-15(12-16)18(31)29(3)4/h5-12H,13H2,1-4H3,(H2,25,26,32)(H4,23,24,27,28)
InChIKey
JLIHRTKYRSMDBF-UHFFFAOYSA-N
Compound name
3-[[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methylcarbamoylamino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.23352 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.24080 206.7
[M+Na]+ 459.22274 211.5
[M-H]- 435.22624 213.6
[M+NH4]+ 454.26734 212.7
[M+K]+ 475.19668 208.0
[M+H-H2O]+ 419.23078 195.1
[M+HCOO]- 481.23172 227.4
[M+CH3COO]- 495.24737 246.6
[M+Na-2H]- 457.20819 208.7
[M]+ 436.23297 204.6
[M]- 436.23407 204.6
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.