PubChemLite - Xeniolit a (C20H28O4)

Structural Information

Molecular Formula

SMILES

C/C/1=C\[C@@H](CC(=C)[C@@H]2COC(=O)/C(=C/C=C/C(C)(C)O)/[C@H]2CC1)O

InChI

InChI=1S/C20H28O4/c1-13-7-8-16-17(6-5-9-20(3,4)23)19(22)24-12-18(16)14(2)11-15(21)10-13/h5-6,9-10,15-16,18,21,23H,2,7-8,11-12H2,1,3-4H3/b9-5+,13-10+,17-6+/t15-,16+,18-/m0/s1

InChIKey

ZHNTWXWAMWPYNI-ISMBWBSXSA-N

Compound name

(4E,4aS,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-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]+	333.20604	198.8
[M+Na]+	355.18798	198.9
[M-H]-	331.19148	198.0
[M+NH4]+	350.23258	198.2
[M+K]+	371.16192	197.3
[M+H-H2O]+	315.19602	189.4
[M+HCOO]-	377.19696	198.8
[M+CH3COO]-	391.21261	199.3
[M+Na-2H]-	353.17343	200.1
[M]+	332.19821	198.4
[M]-	332.19931	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.20604

198.8

[M+Na]+

355.18798

198.9

[M-H]-

331.19148

198.0

[M+NH4]+

350.23258

198.2

[M+K]+

371.16192

197.3

[M+H-H2O]+

315.19602

189.4

[M+HCOO]-

377.19696

198.8

[M+CH3COO]-

391.21261

199.3

[M+Na-2H]-

353.17343

200.1

[M]+

332.19821

198.4

[M]-

332.19931

198.4

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

Xeniolit a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe