CID 6431814

9-methyl-3-oxa-9-azabicyclo(3.3.1)nonan-7-ol, benzilic acid ester, maleate

Structural Information

Molecular Formula
C22H25NO4
SMILES
CN1C2CC(CC1COC2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI
InChI=1S/C22H25NO4/c1-23-18-12-20(13-19(23)15-26-14-18)27-21(24)22(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-20,25H,12-15H2,1H3
InChIKey
LFYSGOLBUHSYBO-UHFFFAOYSA-N
Compound name
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.17834 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.18562 186.8
[M+Na]+ 390.16756 189.1
[M-H]- 366.17106 192.1
[M+NH4]+ 385.21216 196.0
[M+K]+ 406.14150 186.3
[M+H-H2O]+ 350.17560 176.9
[M+HCOO]- 412.17654 196.5
[M+CH3COO]- 426.19219 213.6
[M+Na-2H]- 388.15301 191.0
[M]+ 367.17779 183.2
[M]- 367.17889 183.2
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