CID 504023

Chembl37334

Structural Information

Molecular Formula
C18H20N4O3
SMILES
COC1=C(C=C(C=C1)C#CCCCC(=O)O)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C18H20N4O3/c1-25-15-8-7-12(5-3-2-4-6-16(23)24)9-13(15)10-14-11-21-18(20)22-17(14)19/h7-9,11H,2,4,6,10H2,1H3,(H,23,24)(H4,19,20,21,22)
InChIKey
ZXBPOEANGCIFEL-UHFFFAOYSA-N
Compound name
6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

340.15353 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.16081 183.8
[M+Na]+ 363.14275 191.7
[M-H]- 339.14625 183.0
[M+NH4]+ 358.18735 191.2
[M+K]+ 379.11669 185.8
[M+H-H2O]+ 323.15079 167.9
[M+HCOO]- 385.15173 197.2
[M+CH3COO]- 399.16738 218.8
[M+Na-2H]- 361.12820 182.7
[M]+ 340.15298 177.5
[M]- 340.15408 177.5
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

No patent data available for this compound.