CID 25654

Reproterol

Structural Information

Molecular Formula
C18H23N5O5
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNCC(C3=CC(=CC(=C3)O)O)O
InChI
InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3
InChIKey
WVLAAKXASPCBGT-UHFFFAOYSA-N
Compound name
7-[3-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

70
References

13454
Patents

389.16992 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.17720 193.2
[M+Na]+ 412.15914 205.0
[M+NH4]+ 407.20374 195.6
[M+K]+ 428.13308 203.2
[M-H]- 388.16264 192.4
[M+Na-2H]- 410.14459 195.5
[M]+ 389.16937 194.2
[M]- 389.17047 194.2
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