CID 171118575

Methyl 2-((1r,2r)-2-((e)-5'-phenylacetoxypent-2-en-1-yl)-3-oxocyclopentyl) acetate

Structural Information

Molecular Formula
C21H26O5
SMILES
COC(=O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCOC(=O)CC2=CC=CC=C2
InChI
InChI=1S/C21H26O5/c1-25-20(23)15-17-11-12-19(22)18(17)10-6-3-7-13-26-21(24)14-16-8-4-2-5-9-16/h2-6,8-9,17-18H,7,10-15H2,1H3/b6-3-/t17-,18-/m1/s1
InChIKey
NSICQIRZIQEYAD-GPGHGMIHSA-N
Compound name
methyl 2-[(1R,2R)-3-oxo-2-[(Z)-5-(2-phenylacetyl)oxypent-2-enyl]cyclopentyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.178 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18528 188.0
[M+Na]+ 381.16722 191.6
[M-H]- 357.17072 193.4
[M+NH4]+ 376.21182 202.0
[M+K]+ 397.14116 188.1
[M+H-H2O]+ 341.17526 180.2
[M+HCOO]- 403.17620 207.7
[M+CH3COO]- 417.19185 212.5
[M+Na-2H]- 379.15267 184.4
[M]+ 358.17745 191.1
[M]- 358.17855 191.1
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.