CID 168007597

Plasmodiophorol b

Structural Information

Molecular Formula
C18H30O4
SMILES
CC[C@H]1[C@@H]2C[C@H]([C@@H]([C@H]2/C=C\CCCCCCCC(=O)O)O1)O
InChI
InChI=1S/C18H30O4/c1-2-16-14-12-15(19)18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h8,10,13-16,18-19H,2-7,9,11-12H2,1H3,(H,20,21)/b10-8-/t13-,14+,15+,16-,18+/m0/s1
InChIKey
QVWADKXXJXPCDQ-RAETWKFMSA-N
Compound name
(Z)-10-[(1R,3S,4R,6R,7S)-3-ethyl-6-hydroxy-2-oxabicyclo[2.2.1]heptan-7-yl]dec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.21442 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.22170 178.0
[M+Na]+ 333.20364 183.3
[M+NH4]+ 328.24824 183.4
[M+K]+ 349.17758 182.0
[M-H]- 309.20714 176.5
[M+Na-2H]- 331.18909 173.6
[M]+ 310.21387 177.8
[M]- 310.21497 177.8
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.