CID 3069977

85592-18-3

Structural Information

Molecular Formula
C19H21N5O4
SMILES
CC(CN1C(=O)C2=C(N=C3N2C=C(N3CCO)C4=CC=CC=C4)N(C1=O)C)O
InChI
InChI=1S/C19H21N5O4/c1-12(26)10-24-17(27)15-16(21(2)19(24)28)20-18-22(8-9-25)14(11-23(15)18)13-6-4-3-5-7-13/h3-7,11-12,25-26H,8-10H2,1-2H3
InChIKey
IEBGBVWJCFRYHC-UHFFFAOYSA-N
Compound name
6-(2-hydroxyethyl)-2-(2-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.15936 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.166636 191.7
[M+Na]+ 406.148578 204.8
[M-H]- 382.152084 194.4
[M+NH4]+ 401.193183 201.7
[M+K]+ 422.122518 198.3
[M+H-H2O]+ 366.156620 182.8
[M+HCOO]- 428.157561 208.2
[M+CH3COO]- 442.173211 201.7
[M+Na-2H]- 404.134026 191.7
[M]+ 383.15881142 199.6
[M]- 383.15990858 199.6
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.