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
2
Annotation Hits

0
References

728
Patents

283.21475 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.22203 170.6
[M+Na]+ 306.20397 173.1
[M-H]- 282.20747 174.2
[M+NH4]+ 301.24857 186.9
[M+K]+ 322.17791 173.4
[M+H-H2O]+ 266.21201 164.0
[M+HCOO]- 328.21295 188.1
[M+CH3COO]- 342.22860 210.0
[M+Na-2H]- 304.18942 166.9
[M]+ 283.21420 171.0
[M]- 283.21530 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