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]+ 359.185276 188.0
[M+Na]+ 381.167218 191.6
[M-H]- 357.170724 193.4
[M+NH4]+ 376.211823 202.0
[M+K]+ 397.141158 188.1
[M+H-H2O]+ 341.175260 180.2
[M+HCOO]- 403.176201 207.7
[M+CH3COO]- 417.191851 212.5
[M+Na-2H]- 379.152666 184.4
[M]+ 358.17745142 191.1
[M]- 358.17854858 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.