CID 129626747

Chebi:138323

Structural Information

Molecular Formula
C21H34O5
SMILES
CC(CCC[C@@H](/C=C/[C@@H]1[C@H](C2CC(C2)O1)C/C=C\CCCC(=O)O)O)O
InChI
InChI=1S/C21H34O5/c1-15(22)7-6-8-17(23)11-12-20-19(16-13-18(14-16)26-20)9-4-2-3-5-10-21(24)25/h2,4,11-12,15-20,22-23H,3,5-10,13-14H2,1H3,(H,24,25)/b4-2-,12-11+/t15?,16?,17-,18?,19-,20+/m0/s1
InChIKey
RWKLFZNKJPQWRW-NEQDKWGSSA-N
Compound name
(Z)-7-[(3R,4S)-3-[(E,3S)-3,7-dihydroxyoct-1-enyl]-2-oxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.24063 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.24791 207.6
[M+Na]+ 389.22985 204.9
[M-H]- 365.23335 200.5
[M+NH4]+ 384.27445 213.7
[M+K]+ 405.20379 205.4
[M+H-H2O]+ 349.23789 197.0
[M+HCOO]- 411.23883 209.5
[M+CH3COO]- 425.25448 218.8
[M+Na-2H]- 387.21530 206.0
[M]+ 366.24008 219.2
[M]- 366.24118 219.2
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.