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]+ 362.268976 192.5
[M+Na]+ 384.250918 194.0
[M-H]- 360.254424 194.2
[M+NH4]+ 379.295523 202.4
[M+K]+ 400.224858 188.7
[M+H-H2O]+ 344.258960 178.7
[M+HCOO]- 406.259901 200.6
[M+CH3COO]- 420.275551 220.8
[M+Na-2H]- 382.236366 189.9
[M]+ 361.26115142 182.6
[M]- 361.26224858 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.