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

18
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

literature stripe

Patent stripe

patents stripe