CID 10015003

Lactaronecatorin a

Structural Information

Molecular Formula
C15H22O3
SMILES
CC(CC1=C(COC1=O)CO)C2=CCC(C2)(C)C
InChI
InChI=1S/C15H22O3/c1-10(11-4-5-15(2,3)7-11)6-13-12(8-16)9-18-14(13)17/h4,10,16H,5-9H2,1-3H3
InChIKey
ASKJTZIKSPCIKT-UHFFFAOYSA-N
Compound name
4-[2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

250.15689 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 158.3
[M+Na]+ 273.14611 165.4
[M-H]- 249.14961 164.6
[M+NH4]+ 268.19071 179.3
[M+K]+ 289.12005 163.7
[M+H-H2O]+ 233.15415 154.2
[M+HCOO]- 295.15509 178.3
[M+CH3COO]- 309.17074 192.5
[M+Na-2H]- 271.13156 157.9
[M]+ 250.15634 159.7
[M]- 250.15744 159.7
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

patents stripe