CID 71049629

(1r,2s,5r)-5-methyl-2-(1-methylethyl)cyclohexyl 4-(dimethylamino)-4-oxobutanoate

Structural Information

Molecular Formula
C16H29NO3
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CCC(=O)N(C)C)C(C)C
InChI
InChI=1S/C16H29NO3/c1-11(2)13-7-6-12(3)10-14(13)20-16(19)9-8-15(18)17(4)5/h11-14H,6-10H2,1-5H3/t12-,13+,14-/m1/s1
InChIKey
MKWSZTVOJKTLPX-HZSPNIEDSA-N
Compound name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

652
Patents

283.21475 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.222026 170.6
[M+Na]+ 306.203968 173.1
[M-H]- 282.207474 174.2
[M+NH4]+ 301.248573 186.9
[M+K]+ 322.177908 173.4
[M+H-H2O]+ 266.212010 164.0
[M+HCOO]- 328.212951 188.1
[M+CH3COO]- 342.228601 210.0
[M+Na-2H]- 304.189416 166.9
[M]+ 283.21420142 171.0
[M]- 283.21529858 171.0
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

patents stripe