CID 3053004

69463-38-3

Structural Information

Molecular Formula
C17H25N5O5
SMILES
CC[C@H](COC(=O)C)N(CCN1C=NC2=C1C(=O)N(C(=O)N2C)C)C(=O)C
InChI
InChI=1S/C17H25N5O5/c1-6-13(9-27-12(3)24)22(11(2)23)8-7-21-10-18-15-14(21)16(25)20(5)17(26)19(15)4/h10,13H,6-9H2,1-5H3/t13-/m1/s1
InChIKey
ZPANGIRRRHIUNM-CYBMUJFWSA-N
Compound name
[(2R)-2-[acetyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]amino]butyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.18558 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.19286 186.7
[M+Na]+ 402.17480 196.3
[M-H]- 378.17830 188.8
[M+NH4]+ 397.21940 197.1
[M+K]+ 418.14874 194.6
[M+H-H2O]+ 362.18284 177.8
[M+HCOO]- 424.18378 205.6
[M+CH3COO]- 438.19943 226.3
[M+Na-2H]- 400.16025 185.9
[M]+ 379.18503 197.2
[M]- 379.18613 197.2
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.