CID 5489638

Cafedrine

Structural Information

Molecular Formula
C18H23N5O3
SMILES
C[C@@H]([C@@H](C1=CC=CC=C1)O)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3/t12-,15-/m0/s1
InChIKey
UJSKUDDDPKGBJY-WFASDCNBSA-N
Compound name
7-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

22
References

258
Patents

357.18008 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.18736 184.3
[M+Na]+ 380.16930 197.2
[M+NH4]+ 375.21390 188.4
[M+K]+ 396.14324 194.1
[M-H]- 356.17280 185.1
[M+Na-2H]- 378.15475 189.1
[M]+ 357.17953 186.0
[M]- 357.18063 186.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe