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

29003
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

literature stripe

Patent stripe

patents stripe