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]+ 367.247906 207.6
[M+Na]+ 389.229848 204.9
[M-H]- 365.233354 200.5
[M+NH4]+ 384.274453 213.7
[M+K]+ 405.203788 205.4
[M+H-H2O]+ 349.237890 197.0
[M+HCOO]- 411.238831 209.5
[M+CH3COO]- 425.254481 218.8
[M+Na-2H]- 387.215296 206.0
[M]+ 366.24008142 219.2
[M]- 366.24117858 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.