CID 42608154

Sundiversifolide

Structural Information

Molecular Formula
C14H22O3
SMILES
C[C@H]1C[C@@H]2[C@H](CC=C1CCCO)[C@@H](C(=O)O2)C
InChI
InChI=1S/C14H22O3/c1-9-8-13-12(10(2)14(16)17-13)6-5-11(9)4-3-7-15/h5,9-10,12-13,15H,3-4,6-8H2,1-2H3/t9-,10-,12+,13+/m0/s1
InChIKey
OXNJNKIMPIRBQC-YRRQLQLVSA-N
Compound name
(3S,3aR,7S,8aR)-6-(3-hydroxypropyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

238.15689 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.16417 151.5
[M+Na]+ 261.14611 156.7
[M-H]- 237.14961 156.2
[M+NH4]+ 256.19071 169.5
[M+K]+ 277.12005 158.2
[M+H-H2O]+ 221.15415 147.6
[M+HCOO]- 283.15509 168.4
[M+CH3COO]- 297.17074 193.4
[M+Na-2H]- 259.13156 152.7
[M]+ 238.15634 149.1
[M]- 238.15744 149.1
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.