CID 490574

Chembl285448

Structural Information

Molecular Formula
C18H24N4O4
SMILES
COC1=C(C=C(C=C1)OCCCCCC(=O)O)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C18H24N4O4/c1-25-15-7-6-14(26-8-4-2-3-5-16(23)24)10-12(15)9-13-11-21-18(20)22-17(13)19/h6-7,10-11H,2-5,8-9H2,1H3,(H,23,24)(H4,19,20,21,22)
InChIKey
IHHWPKHCZVGDIM-UHFFFAOYSA-N
Compound name
6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

360.17975 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.18703 186.5
[M+Na]+ 383.16897 192.2
[M-H]- 359.17247 188.4
[M+NH4]+ 378.21357 194.7
[M+K]+ 399.14291 188.1
[M+H-H2O]+ 343.17701 176.2
[M+HCOO]- 405.17795 206.1
[M+CH3COO]- 419.19360 219.4
[M+Na-2H]- 381.15442 187.2
[M]+ 360.17920 188.6
[M]- 360.18030 188.6
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