Refchem:1049529 (C20H30O4)

Structural Information

Molecular Formula

SMILES

C/C/1=C/CC[C@@]([C@@H]2C[C@H](CC[C@@]3([C@H](O3)CC1)C)C(=C)C(=O)O2)(C)O

InChI

InChI=1S/C20H30O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,15-17,22H,2,5,7-12H2,1,3-4H3/b13-6-/t15-,16+,17-,19+,20+/m0/s1

InChIKey

YKKJETNBRNDYKN-BZLNSZKZSA-N

Compound name

(1S,4R,6R,9Z,13R,14S)-13-hydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one

Related CIDs

2D Structure

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]+	335.221696	177.7
[M+Na]+	357.203638	185.5
[M-H]-	333.207144	180.4
[M+NH4]+	352.248243	187.8
[M+K]+	373.177578	186.3
[M+H-H2O]+	317.211680	177.0
[M+HCOO]-	379.212621	185.1
[M+CH3COO]-	393.228271	206.9
[M+Na-2H]-	355.189086	180.6
[M]+	334.21387142	176.6
[M]-	334.21496858	176.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.221696

177.7

[M+Na]+

357.203638

185.5

[M-H]-

333.207144

180.4

[M+NH4]+

352.248243

187.8

[M+K]+

373.177578

186.3

[M+H-H2O]+

317.211680

177.0

[M+HCOO]-

379.212621

185.1

[M+CH3COO]-

393.228271

206.9

[M+Na-2H]-

355.189086

180.6

[M]+

334.21387142

176.6

[M]-

334.21496858

176.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Refchem:1049529

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe