CID 490573

2,4-diamino-5-[2-methoxy-5-(4-carboxybutyloxy)benzyl]pyrimidine

Structural Information

Molecular Formula
C17H22N4O4
SMILES
COC1=C(C=C(C=C1)OCCCCC(=O)O)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C17H22N4O4/c1-24-14-6-5-13(25-7-3-2-4-15(22)23)9-11(14)8-12-10-20-17(19)21-16(12)18/h5-6,9-10H,2-4,7-8H2,1H3,(H,22,23)(H4,18,19,20,21)
InChIKey
ALDCXILJAYAUTH-UHFFFAOYSA-N
Compound name
5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

346.1641 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.17138 182.2
[M+Na]+ 369.15332 188.4
[M-H]- 345.15682 184.3
[M+NH4]+ 364.19792 191.0
[M+K]+ 385.12726 184.4
[M+H-H2O]+ 329.16136 172.1
[M+HCOO]- 391.16230 202.1
[M+CH3COO]- 405.17795 216.5
[M+Na-2H]- 367.13877 183.4
[M]+ 346.16355 184.0
[M]- 346.16465 184.0
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.