PubChemLite - Tetraacetyl hycandinic acid ester-2 (C29H36O13)

Structural Information

Molecular Formula

SMILES

CCCCOC(=O)C1(CC(C(C(C1)OC(=O)C)OC(=O)/C=C/C2=CC(=C(C=C2)OC(=O)C)OC)OC(=O)C)OC(=O)C

InChI

InChI=1S/C29H36O13/c1-7-8-13-37-28(35)29(42-20(5)33)15-24(39-18(3)31)27(25(16-29)40-19(4)32)41-26(34)12-10-21-9-11-22(38-17(2)30)23(14-21)36-6/h9-12,14,24-25,27H,7-8,13,15-16H2,1-6H3/b12-10+

InChIKey

ZWLNRMROXQPTFK-ZRDIBKRKSA-N

Compound name

butyl 1,3,5-triacetyloxy-4-[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate

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]+	593.22288	230.9
[M+Na]+	615.20482	241.4
[M-H]-	591.20832	238.9
[M+NH4]+	610.24942	249.6
[M+K]+	631.17876	234.3
[M+H-H2O]+	575.21286	216.7
[M+HCOO]-	637.21380	246.0
[M+CH3COO]-	651.22945	256.2
[M+Na-2H]-	613.19027	217.4
[M]+	592.21505	233.8
[M]-	592.21615	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.22288

230.9

[M+Na]+

615.20482

241.4

[M-H]-

591.20832

238.9

[M+NH4]+

610.24942

249.6

[M+K]+

631.17876

234.3

[M+H-H2O]+

575.21286

216.7

[M+HCOO]-

637.21380

246.0

[M+CH3COO]-

651.22945

256.2

[M+Na-2H]-

613.19027

217.4

[M]+

592.21505

233.8

[M]-

592.21615

233.8

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

Tetraacetyl hycandinic acid ester-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe