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 204.9
[M+Na]+ 424.24584 207.7
[M-H]- 400.24934 206.2
[M+NH4]+ 419.29044 213.0
[M+K]+ 440.21978 202.8
[M+H-H2O]+ 384.25388 191.5
[M+HCOO]- 446.25482 212.2
[M+CH3COO]- 460.27047 226.7
[M+Na-2H]- 422.23129 202.8
[M]+ 401.25607 197.5
[M]- 401.25717 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.