CID 490575

Chembl36310

Structural Information

Molecular Formula
C19H26N4O4
SMILES
COC1=C(C=C(C=C1)OCCCCCCC(=O)O)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C19H26N4O4/c1-26-16-8-7-15(27-9-5-3-2-4-6-17(24)25)11-13(16)10-14-12-22-19(21)23-18(14)20/h7-8,11-12H,2-6,9-10H2,1H3,(H,24,25)(H4,20,21,22,23)
InChIKey
CHCXLVNXKKMMBE-UHFFFAOYSA-N
Compound name
7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

374.1954 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.20268 190.8
[M+Na]+ 397.18462 196.0
[M-H]- 373.18812 192.4
[M+NH4]+ 392.22922 198.4
[M+K]+ 413.15856 191.7
[M+H-H2O]+ 357.19266 180.3
[M+HCOO]- 419.19360 210.0
[M+CH3COO]- 433.20925 222.4
[M+Na-2H]- 395.17007 190.9
[M]+ 374.19485 193.2
[M]- 374.19595 193.2
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