CID 13383648

Brn 5656690

Structural Information

Molecular Formula
C19H21N5O3
SMILES
CC1=CC=C(C=C1)C2=CN3C4=C(N=C3N2CCCO)N(C(=O)N(C4=O)C)C
InChI
InChI=1S/C19H21N5O3/c1-12-5-7-13(8-6-12)14-11-24-15-16(20-18(24)23(14)9-4-10-25)21(2)19(27)22(3)17(15)26/h5-8,11,25H,4,9-10H2,1-3H3
InChIKey
FXTLRGMRNKZUDG-UHFFFAOYSA-N
Compound name
6-(3-hydroxypropyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.16443 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.171706 190.5
[M+Na]+ 390.153648 205.7
[M-H]- 366.157154 194.5
[M+NH4]+ 385.198253 202.3
[M+K]+ 406.127588 198.4
[M+H-H2O]+ 350.161690 181.4
[M+HCOO]- 412.162631 209.2
[M+CH3COO]- 426.178281 201.7
[M+Na-2H]- 388.139096 190.7
[M]+ 367.16388142 199.7
[M]- 367.16497858 199.7
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.