CID 644013

3-(hydroxy-phenyl-phosphinoyloxy)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester

Structural Information

Molecular Formula
C16H22NO5P
SMILES
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OP(=O)(C3=CC=CC=C3)O)C(=O)OC
InChI
InChI=1S/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/t11-,13+,14-,15+/m0/s1
InChIKey
WJTKWTJTOSZMKO-PMOUVXMZSA-N
Compound name
[(1R,2R,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

339.12357 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13085 178.1
[M+Na]+ 362.11279 182.6
[M-H]- 338.11629 179.7
[M+NH4]+ 357.15739 193.1
[M+K]+ 378.08673 180.7
[M+H-H2O]+ 322.12083 169.2
[M+HCOO]- 384.12177 197.1
[M+CH3COO]- 398.13742 208.2
[M+Na-2H]- 360.09824 176.8
[M]+ 339.12302 178.9
[M]- 339.12412 178.9
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

patents stripe