CID 3033779

100447-56-1

Structural Information

Molecular Formula
C23H27NO6
SMILES
C1COCCN1CCOCCOC(=O)[C@H]2[C@@H](OC3=CC=CC=C3O2)C4=CC=CC=C4
InChI
InChI=1S/C23H27NO6/c25-23(28-17-16-27-15-12-24-10-13-26-14-11-24)22-21(18-6-2-1-3-7-18)29-19-8-4-5-9-20(19)30-22/h1-9,21-22H,10-17H2/t21-,22+/m0/s1
InChIKey
OTIGOYLFMFOJSR-FCHUYYIVSA-N
Compound name
2-(2-morpholin-4-ylethoxy)ethyl (2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.18384 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.19112 198.8
[M+Na]+ 436.17306 200.5
[M-H]- 412.17656 207.5
[M+NH4]+ 431.21766 203.1
[M+K]+ 452.14700 201.0
[M+H-H2O]+ 396.18110 187.0
[M+HCOO]- 458.18204 209.8
[M+CH3COO]- 472.19769 222.3
[M+Na-2H]- 434.15851 201.6
[M]+ 413.18329 199.7
[M]- 413.18439 199.7
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.