CID 91810599

Bisoprolol (m2)

Structural Information

Molecular Formula
C18H29NO6
SMILES
CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C(=O)O)O
InChI
InChI=1S/C18H29NO6/c1-13(2)19-10-16(20)12-25-17-6-4-15(5-7-17)11-23-8-9-24-14(3)18(21)22/h4-7,13-14,16,19-20H,8-12H2,1-3H3,(H,21,22)
InChIKey
SABXUALGJDKAEK-UHFFFAOYSA-N
Compound name
2-[2-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]ethoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

355.1995 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.20678 186.4
[M+Na]+ 378.18872 187.6
[M-H]- 354.19222 185.8
[M+NH4]+ 373.23332 196.9
[M+K]+ 394.16266 187.1
[M+H-H2O]+ 338.19676 178.4
[M+HCOO]- 400.19770 203.4
[M+CH3COO]- 414.21335 214.6
[M+Na-2H]- 376.17417 183.8
[M]+ 355.19895 190.8
[M]- 355.20005 190.8
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

No patent data available for this compound.