CID 86289779

1355682-11-9

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H32O6/c1-14-15(19)13-16(20)18(24-14)23-12-10-8-6-4-2-3-5-7-9-11-17(21)22/h9,11,14-16,18-20H,2-8,10,12-13H2,1H3,(H,21,22)/b11-9+/t14-,15+,16+,18+/m0/s1

InChIKey

CBFGNQUTSUMTTO-XIWSQWRSSA-N

Compound name

(E)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 1
Patents: 344.21988 Da
Monoisotopic Mass: 3.1
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]+	345.22716	185.6
[M+Na]+	367.20910	187.5
[M-H]-	343.21260	183.8
[M+NH4]+	362.25370	195.6
[M+K]+	383.18304	185.0
[M+H-H2O]+	327.21714	178.8
[M+HCOO]-	389.21808	197.9
[M+CH3COO]-	403.23373	206.9
[M+Na-2H]-	365.19455	182.8
[M]+	344.21933	187.3
[M]-	344.22043	187.3

Literature stripe

Patent stripe