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]+ 356.206776 186.4
[M+Na]+ 378.188718 187.6
[M-H]- 354.192224 185.8
[M+NH4]+ 373.233323 196.9
[M+K]+ 394.162658 187.1
[M+H-H2O]+ 338.196760 178.4
[M+HCOO]- 400.197701 203.4
[M+CH3COO]- 414.213351 214.6
[M+Na-2H]- 376.174166 183.8
[M]+ 355.19895142 190.8
[M]- 355.20004858 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.