CID 16110341

Propargyl-linked, 8

Structural Information

Molecular Formula
C18H22N4O4
SMILES
CC1=C(C(=NC(=N1)N)N)C#CC(C2=CC(=C(C(=C2)OC)OC)OC)OC
InChI
InChI=1S/C18H22N4O4/c1-10-12(17(19)22-18(20)21-10)6-7-13(23-2)11-8-14(24-3)16(26-5)15(9-11)25-4/h8-9,13H,1-5H3,(H4,19,20,21,22)
InChIKey
WGUCJULKGMTPOP-UHFFFAOYSA-N
Compound name
5-[3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]-6-methylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

8
Patents

358.1641 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.17138 185.2
[M+Na]+ 381.15332 194.4
[M-H]- 357.15682 186.3
[M+NH4]+ 376.19792 193.0
[M+K]+ 397.12726 190.9
[M+H-H2O]+ 341.16136 169.2
[M+HCOO]- 403.16230 199.8
[M+CH3COO]- 417.17795 225.9
[M+Na-2H]- 379.13877 183.4
[M]+ 358.16355 183.1
[M]- 358.16465 183.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe