CID 133577

N-desethyloxybutynin

Structural Information

Molecular Formula
C20H27NO3
SMILES
CCNCC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
InChI
InChI=1S/C20H27NO3/c1-2-21-15-9-10-16-24-19(22)20(23,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3,5-6,11-12,18,21,23H,2,4,7-8,13-16H2,1H3
InChIKey
SNIBJKHIKIIGPR-UHFFFAOYSA-N
Compound name
4-(ethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

39
References

517
Patents

329.1991 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.20638 185.4
[M+Na]+ 352.18832 189.2
[M-H]- 328.19182 186.6
[M+NH4]+ 347.23292 195.9
[M+K]+ 368.16226 182.8
[M+H-H2O]+ 312.19636 171.7
[M+HCOO]- 374.19730 196.0
[M+CH3COO]- 388.21295 211.8
[M+Na-2H]- 350.17377 185.6
[M]+ 329.19855 176.0
[M]- 329.19965 176.0
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.