CID 59768

Esmolol

Structural Information

Molecular Formula
C16H25NO4
SMILES
CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O
InChI
InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
InChIKey
AQNDDEOPVVGCPG-UHFFFAOYSA-N
Compound name
methyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1069
References

21864
Patents

295.17834 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.18562 171.7
[M+Na]+ 318.16756 179.9
[M+NH4]+ 313.21216 176.9
[M+K]+ 334.14150 175.5
[M-H]- 294.17106 171.6
[M+Na-2H]- 316.15301 174.4
[M]+ 295.17779 172.4
[M]- 295.17889 172.4
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