CID 3745860

743442-01-5

Structural Information

Molecular Formula
C17H26N4O4
SMILES
CCCCCN1C(=NC2=C1C(=O)NC(=O)N2CCCC)CCC(=O)O
InChI
InChI=1S/C17H26N4O4/c1-3-5-7-11-20-12(8-9-13(22)23)18-15-14(20)16(24)19-17(25)21(15)10-6-4-2/h3-11H2,1-2H3,(H,22,23)(H,19,24,25)
InChIKey
PTQBZCHWXIGRJD-UHFFFAOYSA-N
Compound name
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.1954 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.20268 184.4
[M+Na]+ 373.18462 194.2
[M-H]- 349.18812 181.8
[M+NH4]+ 368.22922 194.4
[M+K]+ 389.15856 188.3
[M+H-H2O]+ 333.19266 175.8
[M+HCOO]- 395.19360 200.1
[M+CH3COO]- 409.20925 211.4
[M+Na-2H]- 371.17007 184.2
[M]+ 350.19485 191.2
[M]- 350.19595 191.2
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.