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
2
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]+ 402.263896 204.9
[M+Na]+ 424.245838 207.7
[M-H]- 400.249344 206.2
[M+NH4]+ 419.290443 213.0
[M+K]+ 440.219778 202.8
[M+H-H2O]+ 384.253880 191.5
[M+HCOO]- 446.254821 212.2
[M+CH3COO]- 460.270471 226.7
[M+Na-2H]- 422.231286 202.8
[M]+ 401.25607142 197.5
[M]- 401.25716858 197.5
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.