CID 86289785

1355682-23-3

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC/C=C/C(=O)O)O)O

InChI

InChI=1S/C21H38O6/c1-17-18(22)16-19(23)21(27-17)26-15-13-11-9-7-5-3-2-4-6-8-10-12-14-20(24)25/h12,14,17-19,21-23H,2-11,13,15-16H2,1H3,(H,24,25)/b14-12+/t17-,18+,19+,21+/m0/s1

InChIKey

FOEYOFVRRORADU-KMIVUYPQSA-N

Compound name

(E)-15-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentadec-2-enoic acid

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 1
Patents: 386.26685 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	387.27413	198.8
[M+Na]+	409.25607	199.3
[M-H]-	385.25957	196.4
[M+NH4]+	404.30067	207.0
[M+K]+	425.23001	196.2
[M+H-H2O]+	369.26411	191.4
[M+HCOO]-	431.26505	210.0
[M+CH3COO]-	445.28070	215.8
[M+Na-2H]-	407.24152	194.4
[M]+	386.26630	201.5
[M]-	386.26740	201.5

Literature stripe

Patent stripe