CID 5271337

Kc 1308

Structural Information

Molecular Formula
C25H33N5O3
SMILES
CC1=NC=C(C(=N1)N)CC2=CC(=C(C(=C2)OC)OCCCNC3=CC=C(C=C3)N(C)C)OC
InChI
InChI=1S/C25H33N5O3/c1-17-28-16-19(25(26)29-17)13-18-14-22(31-4)24(23(15-18)32-5)33-12-6-11-27-20-7-9-21(10-8-20)30(2)3/h7-10,14-16,27H,6,11-13H2,1-5H3,(H2,26,28,29)
InChIKey
YOZAWBFILDITBI-UHFFFAOYSA-N
Compound name
1-N-[3-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]propyl]-4-N,4-N-dimethylbenzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

451.25833 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.26561 214.9
[M+Na]+ 474.24755 220.2
[M-H]- 450.25105 222.9
[M+NH4]+ 469.29215 220.6
[M+K]+ 490.22149 216.1
[M+H-H2O]+ 434.25559 201.9
[M+HCOO]- 496.25653 237.3
[M+CH3COO]- 510.27218 247.2
[M+Na-2H]- 472.23300 215.4
[M]+ 451.25778 220.6
[M]- 451.25888 220.6
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.