CID 204624

2-dimethylaminoethyl 4-(4-hydroxycyclohexyl)-delta(sup 1,alpha)-cyclohexaneacetate phosphate

Structural Information

Molecular Formula
C18H31NO3
SMILES
CN(C)CCOC(=O)CC1(CCCC=C1)C2CCC(CC2)O
InChI
InChI=1S/C18H31NO3/c1-19(2)12-13-22-17(21)14-18(10-4-3-5-11-18)15-6-8-16(20)9-7-15/h4,10,15-16,20H,3,5-9,11-14H2,1-2H3
InChIKey
PFKFPVOCGOLTOT-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2-[1-(4-hydroxycyclohexyl)cyclohex-2-en-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.2304 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.237676 177.7
[M+Na]+ 332.219618 178.0
[M-H]- 308.223124 182.0
[M+NH4]+ 327.264223 193.2
[M+K]+ 348.193558 176.7
[M+H-H2O]+ 292.227660 170.1
[M+HCOO]- 354.228601 193.2
[M+CH3COO]- 368.244251 207.8
[M+Na-2H]- 330.205066 177.1
[M]+ 309.22985142 173.2
[M]- 309.23094858 173.2
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

No patent data available for this compound.