CID 3074883

167224-20-6

Structural Information

Molecular Formula
C20H25N7O3
SMILES
CCCOC(=O)CCCCOC1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N
InChI
InChI=1S/C20H25N7O3/c1-2-10-30-14(28)5-3-4-11-29-13-8-6-12(7-9-13)15-17(21)25-19-16(24-15)18(22)26-20(23)27-19/h6-9H,2-5,10-11H2,1H3,(H6,21,22,23,25,26,27)
InChIKey
ZHFNFZCSEJGXHR-UHFFFAOYSA-N
Compound name
propyl 5-[4-(2,4,7-triaminopteridin-6-yl)phenoxy]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.20187 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.20915 200.8
[M+Na]+ 434.19109 207.6
[M-H]- 410.19459 202.2
[M+NH4]+ 429.23569 205.4
[M+K]+ 450.16503 201.8
[M+H-H2O]+ 394.19913 188.8
[M+HCOO]- 456.20007 218.3
[M+CH3COO]- 470.21572 234.3
[M+Na-2H]- 432.17654 203.7
[M]+ 411.20132 202.5
[M]- 411.20242 202.5
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.