CID 71857

Theodrenaline

Structural Information

Molecular Formula
C17H21N5O5
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNCC(C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3
InChIKey
WMCMJIGLYZDKRN-UHFFFAOYSA-N
Compound name
7-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

7
References

258
Patents

375.15427 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.16155 187.8
[M+Na]+ 398.14349 198.4
[M-H]- 374.14699 188.7
[M+NH4]+ 393.18809 195.6
[M+K]+ 414.11743 192.8
[M+H-H2O]+ 358.15153 178.7
[M+HCOO]- 420.15247 204.2
[M+CH3COO]- 434.16812 216.7
[M+Na-2H]- 396.12894 188.9
[M]+ 375.15372 192.6
[M]- 375.15482 192.6
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