CID 72941994

1199574-71-4

Structural Information

Molecular Formula
C22H35NO3
SMILES
CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2CCC=CC2)O
InChI
InChI=1S/C22H35NO3/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/h5,7,19-20,25H,3-4,6,8-10,13-18H2,1-2H3
InChIKey
JLKIQERNEYLJLA-UHFFFAOYSA-N
Compound name
4-(diethylamino)but-2-ynyl 2-cyclohex-3-en-1-yl-2-cyclohexyl-2-hydroxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.2617 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.26898 192.6
[M+Na]+ 384.25092 199.0
[M+NH4]+ 379.29552 195.1
[M+K]+ 400.22486 190.1
[M-H]- 360.25442 186.5
[M+Na-2H]- 382.23637 192.2
[M]+ 361.26115 190.6
[M]- 361.26225 190.6
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.