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

263
Patents

357.18008 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.187356 185.2
[M+Na]+ 380.169298 194.9
[M-H]- 356.172804 187.8
[M+NH4]+ 375.213903 194.8
[M+K]+ 396.143238 189.4
[M+H-H2O]+ 340.177340 175.3
[M+HCOO]- 402.178281 203.1
[M+CH3COO]- 416.193931 217.4
[M+Na-2H]- 378.154746 186.8
[M]+ 357.17953142 189.7
[M]- 357.18062858 189.7
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