CID 504027

Chembl288350

Structural Information

Molecular Formula
C19H26N4O3
SMILES
COC1=C(C=C(C=C1)CCCCCCC(=O)O)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C19H26N4O3/c1-26-16-9-8-13(6-4-2-3-5-7-17(24)25)10-14(16)11-15-12-22-19(21)23-18(15)20/h8-10,12H,2-7,11H2,1H3,(H,24,25)(H4,20,21,22,23)
InChIKey
PFSOPZHDFBSZSZ-UHFFFAOYSA-N
Compound name
7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

358.2005 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.20778 188.6
[M+Na]+ 381.18972 194.1
[M-H]- 357.19322 190.3
[M+NH4]+ 376.23432 197.0
[M+K]+ 397.16366 189.0
[M+H-H2O]+ 341.19776 178.4
[M+HCOO]- 403.19870 207.7
[M+CH3COO]- 417.21435 220.1
[M+Na-2H]- 379.17517 188.6
[M]+ 358.19995 189.7
[M]- 358.20105 189.7
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.