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]+ 310.23768 177.7
[M+Na]+ 332.21962 178.0
[M-H]- 308.22312 182.0
[M+NH4]+ 327.26422 193.2
[M+K]+ 348.19356 176.7
[M+H-H2O]+ 292.22766 170.1
[M+HCOO]- 354.22860 193.2
[M+CH3COO]- 368.24425 207.8
[M+Na-2H]- 330.20507 177.1
[M]+ 309.22985 173.2
[M]- 309.23095 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.