CID 4634

Oxybutynin

Structural Information

Molecular Formula
C22H31NO3
SMILES
CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
InChI
InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
InChIKey
XIQVNETUBQGFHX-UHFFFAOYSA-N
Compound name
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1503
References

28812
Patents

357.2304 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.23768 192.8
[M+Na]+ 380.21962 195.9
[M-H]- 356.22312 195.0
[M+NH4]+ 375.26422 202.9
[M+K]+ 396.19356 190.4
[M+H-H2O]+ 340.22766 178.6
[M+HCOO]- 402.22860 203.3
[M+CH3COO]- 416.24425 220.1
[M+Na-2H]- 378.20507 191.5
[M]+ 357.22985 185.2
[M]- 357.23095 185.2
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

No patent data available for this compound.