CID 91810600

O-(desisopropyl) bisoprolol acid

Structural Information

Molecular Formula
C15H23NO5
SMILES
CC(C)NCC(COC1=CC=C(C=C1)COCC(=O)O)O
InChI
InChI=1S/C15H23NO5/c1-11(2)16-7-13(17)9-21-14-5-3-12(4-6-14)8-20-10-15(18)19/h3-6,11,13,16-17H,7-10H2,1-2H3,(H,18,19)
InChIKey
ZEAYEMJBEYLWSQ-UHFFFAOYSA-N
Compound name
2-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

297.15762 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.16490 170.4
[M+Na]+ 320.14684 173.4
[M-H]- 296.15034 170.3
[M+NH4]+ 315.19144 183.4
[M+K]+ 336.12078 172.1
[M+H-H2O]+ 280.15488 163.0
[M+HCOO]- 342.15582 189.1
[M+CH3COO]- 356.17147 202.6
[M+Na-2H]- 318.13229 170.4
[M]+ 297.15707 172.8
[M]- 297.15817 172.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.