CID 66563688

1142407-81-5

Structural Information

Molecular Formula
C18H24N4O4
SMILES
CCC1=C(C(=NC(=N1)N)N)OCCCOC2=CC=CC=C2CCC(=O)O
InChI
InChI=1S/C18H24N4O4/c1-2-13-16(17(19)22-18(20)21-13)26-11-5-10-25-14-7-4-3-6-12(14)8-9-15(23)24/h3-4,6-7H,2,5,8-11H2,1H3,(H,23,24)(H4,19,20,21,22)
InChIKey
VDGXZSSDCDPCRF-UHFFFAOYSA-N
Compound name
3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

24
Patents

360.17975 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.187026 186.5
[M+Na]+ 383.168968 192.2
[M-H]- 359.172474 188.4
[M+NH4]+ 378.213573 194.7
[M+K]+ 399.142908 188.1
[M+H-H2O]+ 343.177010 176.2
[M+HCOO]- 405.177951 206.1
[M+CH3COO]- 419.193601 219.4
[M+Na-2H]- 381.154416 187.2
[M]+ 360.17920142 188.6
[M]- 360.18029858 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