CID 10786624

Plakortolide f

Structural Information

Molecular Formula

SMILES

C[C@]1(C[C@]2([C@H](CC(=O)O2)OO1)C)CCCCCCCCCC3=CC=C(C=C3)O

InChI

InChI=1S/C23H34O5/c1-22(17-23(2)20(27-28-22)16-21(25)26-23)15-9-7-5-3-4-6-8-10-18-11-13-19(24)14-12-18/h11-14,20,24H,3-10,15-17H2,1-2H3/t20-,22+,23-/m0/s1

InChIKey

YMCWQAFBJQOYSX-WWNPGLIZSA-N

Compound name

(3R,4aS,7aS)-3-[9-(4-hydroxyphenyl)nonyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

Related CIDs

2D Structure

1
Annotation Hits: 3
References: 2
Patents: 390.24063 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]+	391.24791	195.9
[M+Na]+	413.22985	200.4
[M-H]-	389.23335	202.5
[M+NH4]+	408.27445	209.3
[M+K]+	429.20379	199.5
[M+H-H2O]+	373.23789	189.6
[M+HCOO]-	435.23883	208.6
[M+CH3COO]-	449.25448	218.2
[M+Na-2H]-	411.21530	198.2
[M]+	390.24008	200.3
[M]-	390.24118	200.3

Literature stripe

Patent stripe