CID 15390931

Z6s0g7zzo6

Structural Information

Molecular Formula
C18H26N4O4
SMILES
CC(=O)CCCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C
InChI
InChI=1S/C18H26N4O4/c1-13(23)8-4-6-10-21-12-19-16-15(21)17(25)22(18(26)20(16)3)11-7-5-9-14(2)24/h12H,4-11H2,1-3H3
InChIKey
QANXTEAQVXUYGN-UHFFFAOYSA-N
Compound name
3-methyl-1,7-bis(5-oxohexyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

362.1954 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.20268 185.9
[M+Na]+ 385.18462 196.2
[M-H]- 361.18812 185.9
[M+NH4]+ 380.22922 196.6
[M+K]+ 401.15856 191.5
[M+H-H2O]+ 345.19266 176.8
[M+HCOO]- 407.19360 203.5
[M+CH3COO]- 421.20925 219.1
[M+Na-2H]- 383.17007 185.1
[M]+ 362.19485 195.4
[M]- 362.19595 195.4
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

patents stripe