CID 24206461

Keto bisoprolol

Structural Information

Molecular Formula
C18H29NO5
SMILES
CC(C)NCC(COC1=CC=C(C=C1)C(=O)OCCOC(C)C)O
InChI
InChI=1S/C18H29NO5/c1-13(2)19-11-16(20)12-24-17-7-5-15(6-8-17)18(21)23-10-9-22-14(3)4/h5-8,13-14,16,19-20H,9-12H2,1-4H3
InChIKey
DUPZZHDDPRYPMB-UHFFFAOYSA-N
Compound name
2-propan-2-yloxyethyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

339.20456 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.21184 184.4
[M+Na]+ 362.19378 186.4
[M-H]- 338.19728 185.3
[M+NH4]+ 357.23838 196.5
[M+K]+ 378.16772 185.9
[M+H-H2O]+ 322.20182 176.5
[M+HCOO]- 384.20276 202.7
[M+CH3COO]- 398.21841 214.1
[M+Na-2H]- 360.17923 182.1
[M]+ 339.20401 189.1
[M]- 339.20511 189.1
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