CID 10434826

Bendacalol mesylate

Structural Information

Molecular Formula
C20H23NO6
SMILES
C1[C@@H](OC2=CC=CC=C2O1)[C@H](CNC[C@H]([C@@H]3COC4=CC=CC=C4O3)O)O
InChI
InChI=1S/C20H23NO6/c22-13(19-11-24-15-5-1-3-7-17(15)26-19)9-21-10-14(23)20-12-25-16-6-2-4-8-18(16)27-20/h1-8,13-14,19-23H,9-12H2/t13-,14+,19+,20-
InChIKey
JMVGSDHINNGCAC-GOFCXKROSA-N
Compound name
(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[(2S)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-hydroxyethyl]amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

402
Patents

373.15253 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.15981 189.9
[M+Na]+ 396.14175 200.9
[M+NH4]+ 391.18635 196.3
[M+K]+ 412.11569 196.6
[M-H]- 372.14525 198.5
[M+Na-2H]- 394.12720 191.4
[M]+ 373.15198 193.8
[M]- 373.15308 193.8
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

patents stripe