CID 1084961

476481-38-6

Structural Information

Molecular Formula
C19H21N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCC3)CC(=O)C4=CC=CC=C4
InChI
InChI=1S/C19H21N5O3/c1-21-16-15(17(26)22(2)19(21)27)24(18(20-16)23-10-6-7-11-23)12-14(25)13-8-4-3-5-9-13/h3-5,8-9H,6-7,10-12H2,1-2H3
InChIKey
OXZNHKYPTONGBT-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-phenacyl-8-pyrrolidin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.16443 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.171706 187.3
[M+Na]+ 390.153648 198.2
[M-H]- 366.157154 193.3
[M+NH4]+ 385.198253 197.5
[M+K]+ 406.127588 192.2
[M+H-H2O]+ 350.161690 176.6
[M+HCOO]- 412.162631 204.2
[M+CH3COO]- 426.178281 197.4
[M+Na-2H]- 388.139096 185.1
[M]+ 367.16388142 190.7
[M]- 367.16497858 190.7
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.