CID 10450815

Plakortide f

Structural Information

Molecular Formula

SMILES

CC/C=C/C(CC)CCC[C@]1(C[C@@H]([C@@H](OO1)CC(=O)OC)CC)CC

InChI

InChI=1S/C21H38O4/c1-6-10-12-17(7-2)13-11-14-21(9-4)16-18(8-3)19(24-25-21)15-20(22)23-5/h10,12,17-19H,6-9,11,13-16H2,1-5H3/b12-10+/t17?,18-,19-,21-/m0/s1

InChIKey

JOIXERUBSWWODE-RQGNMBLMSA-N

Compound name

methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetate

Related CIDs

2D Structure

1
Annotation Hits: 5
References: 1
Patents: 354.277 Da
Monoisotopic Mass: 6.0
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]+	355.28428	192.7
[M+Na]+	377.26622	195.0
[M-H]-	353.26972	195.5
[M+NH4]+	372.31082	205.3
[M+K]+	393.24016	194.9
[M+H-H2O]+	337.27426	186.4
[M+HCOO]-	399.27520	206.3
[M+CH3COO]-	413.29085	217.4
[M+Na-2H]-	375.25167	191.3
[M]+	354.27645	198.1
[M]-	354.27755	198.1

Literature stripe

Patent stripe