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 192.5
[M+Na]+ 384.25092 194.0
[M-H]- 360.25442 194.2
[M+NH4]+ 379.29552 202.4
[M+K]+ 400.22486 188.7
[M+H-H2O]+ 344.25896 178.7
[M+HCOO]- 406.25990 200.6
[M+CH3COO]- 420.27555 220.8
[M+Na-2H]- 382.23637 189.9
[M]+ 361.26115 182.6
[M]- 361.26225 182.6
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.