CID 86289692

1355681-13-8

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H34O6/c1-14(24-19-17(21)13-16(20)15(2)25-19)11-9-7-5-3-4-6-8-10-12-18(22)23/h10,12,14-17,19-21H,3-9,11,13H2,1-2H3,(H,22,23)/b12-10+/t14-,15+,16-,17-,19-/m1/s1

InChIKey

XUGAOOQYBZSMCP-ZXSNAGKJSA-N

Compound name

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

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 31
Patents: 358.23553 Da
Monoisotopic Mass: 3.6
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]+	359.24281	190.4
[M+Na]+	381.22475	191.6
[M-H]-	357.22825	188.5
[M+NH4]+	376.26935	199.8
[M+K]+	397.19869	189.5
[M+H-H2O]+	341.23279	183.6
[M+HCOO]-	403.23373	201.4
[M+CH3COO]-	417.24938	210.9
[M+Na-2H]-	379.21020	185.8
[M]+	358.23498	191.8
[M]-	358.23608	191.8

Literature stripe

Patent stripe