CID 3046572

62401-69-8

Structural Information

Molecular Formula
C18H23N5O4
SMILES
CC(CC1=CC(=C(C=C1)O)O)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C18H23N5O4/c1-11(8-12-4-5-13(24)14(25)9-12)19-6-7-23-10-20-16-15(23)17(26)22(3)18(27)21(16)2/h4-5,9-11,19,24-25H,6-8H2,1-3H3
InChIKey
KSWSOCZUAISECK-UHFFFAOYSA-N
Compound name
7-[2-[1-(3,4-dihydroxyphenyl)propan-2-ylamino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

373.17502 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.18230 189.8
[M+Na]+ 396.16424 200.8
[M-H]- 372.16774 191.7
[M+NH4]+ 391.20884 198.5
[M+K]+ 412.13818 194.8
[M+H-H2O]+ 356.17228 180.3
[M+HCOO]- 418.17322 207.2
[M+CH3COO]- 432.18887 219.3
[M+Na-2H]- 394.14969 190.5
[M]+ 373.17447 195.2
[M]- 373.17557 195.2
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

patents stripe