CID 154699472

Ns00117238

Structural Information

Molecular Formula
C24H35NO4
SMILES
CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCC(CC1)O)(C2=CC=CC=C2)O
InChI
InChI=1S/C24H35NO4/c1-5-25(6-2)18-10-17-23(3,4)29-22(27)24(28,19-11-8-7-9-12-19)20-13-15-21(26)16-14-20/h7-9,11-12,20-21,26,28H,5-6,13-16,18H2,1-4H3
InChIKey
AFFNDINOYQEJPP-UHFFFAOYSA-N
Compound name
[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-hydroxy-2-(4-hydroxycyclohexyl)-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.25662 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.26390 198.1
[M+Na]+ 424.24584 204.8
[M+NH4]+ 419.29044 199.3
[M+K]+ 440.21978 197.5
[M-H]- 400.24934 190.9
[M+Na-2H]- 422.23129 197.9
[M]+ 401.25607 195.9
[M]- 401.25717 195.9
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

No patent data available for this compound.