CID 11195486

Methyl-7-epi-cucurbate

Structural Information

Molecular Formula
C13H22O3
SMILES
CC/C=C\C[C@@H]1[C@H](CC[C@@H]1O)CC(=O)OC
InChI
InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-12,14H,3,6-9H2,1-2H3/b5-4-/t10-,11-,12+/m1/s1
InChIKey
OOYCGMQJIWHWHA-UMOJZNBSSA-N
Compound name
methyl 2-[(1R,2R,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

226.15689 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.16417 155.7
[M+Na]+ 249.14611 161.1
[M-H]- 225.14961 157.2
[M+NH4]+ 244.19071 175.3
[M+K]+ 265.12005 158.6
[M+H-H2O]+ 209.15415 150.5
[M+HCOO]- 271.15509 175.3
[M+CH3COO]- 285.17074 187.7
[M+Na-2H]- 247.13156 154.6
[M]+ 226.15634 155.9
[M]- 226.15744 155.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.