CID 138980911

(e,10s)-7,10-dihydroxy-10-[(2s,4r,5s)-4-hydroxy-5-[(z)-oct-2-enyl]oxolan-2-yl]dec-8-enoic acid

Structural Information

Molecular Formula
C22H38O6
SMILES
CCCCC/C=C\C[C@H]1[C@@H](C[C@H](O1)[C@H](/C=C/C(CCCCCC(=O)O)O)O)O
InChI
InChI=1S/C22H38O6/c1-2-3-4-5-6-9-12-20-19(25)16-21(28-20)18(24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21-/m0/s1
InChIKey
OXIFGZALHQXSGG-NBABMVQXSA-N
Compound name
(E,10S)-7,10-dihydroxy-10-[(2S,4R,5S)-4-hydroxy-5-[(Z)-oct-2-enyl]oxolan-2-yl]dec-8-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.26685 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.27413 205.0
[M+Na]+ 421.25607 204.5
[M-H]- 397.25957 201.2
[M+NH4]+ 416.30067 213.5
[M+K]+ 437.23001 200.5
[M+H-H2O]+ 381.26411 198.5
[M+HCOO]- 443.26505 214.7
[M+CH3COO]- 457.28070 215.1
[M+Na-2H]- 419.24152 196.8
[M]+ 398.26630 205.7
[M]- 398.26740 205.7
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

No patent data available for this compound.