CID 86289694

1355681-61-6

Structural Information

Molecular Formula
C20H36O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCC/C=C/C(=O)O)O)O
InChI
InChI=1S/C20H36O6/c1-15(25-20-18(22)14-17(21)16(2)26-20)12-10-8-6-4-3-5-7-9-11-13-19(23)24/h11,13,15-18,20-22H,3-10,12,14H2,1-2H3,(H,23,24)/b13-11+/t15-,16+,17-,18-,20-/m1/s1
InChIKey
VZEGHYGOTDETNP-VKEQHCKMSA-N
Compound name
(E,13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

372.2512 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.25848 194.8
[M+Na]+ 395.24042 195.6
[M-H]- 371.24392 192.7
[M+NH4]+ 390.28502 203.6
[M+K]+ 411.21436 193.3
[M+H-H2O]+ 355.24846 187.8
[M+HCOO]- 417.24940 205.5
[M+CH3COO]- 431.26505 213.8
[M+Na-2H]- 393.22587 189.7
[M]+ 372.25065 196.6
[M]- 372.25175 196.6
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.