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]+ 227.164166 155.7
[M+Na]+ 249.146108 161.1
[M-H]- 225.149614 157.2
[M+NH4]+ 244.190713 175.3
[M+K]+ 265.120048 158.6
[M+H-H2O]+ 209.154150 150.5
[M+HCOO]- 271.155091 175.3
[M+CH3COO]- 285.170741 187.7
[M+Na-2H]- 247.131556 154.6
[M]+ 226.15634142 155.9
[M]- 226.15743858 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.