PubChemLite - Nsc329507 (C34H46O8)

Structural Information

Molecular Formula

SMILES

CCC/C=C/C=C/C(=O)OC1C(C2(C3C=C(C(=O)C3CC(=CC2C4C1(C4(C)C)OC(=O)C(C)C)COC(=O)C)C)O)C

InChI

InChI=1S/C34H46O8/c1-9-10-11-12-13-14-27(36)41-30-21(5)33(39)25-15-20(4)28(37)24(25)16-23(18-40-22(6)35)17-26(33)29-32(7,8)34(29,30)42-31(38)19(2)3/h11-15,17,19,21,24-26,29-30,39H,9-10,16,18H2,1-8H3/b12-11+,14-13+

InChIKey

OUVDYLSPZLYACO-LDHFCIDVSA-N

Compound name

[8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2E,4E)-octa-2,4-dienoate

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]+	583.32658	227.4
[M+Na]+	605.30852	232.2
[M-H]-	581.31202	231.7
[M+NH4]+	600.35312	236.1
[M+K]+	621.28246	231.0
[M+H-H2O]+	565.31656	226.8
[M+HCOO]-	627.31750	232.4
[M+CH3COO]-	641.33315	257.2
[M+Na-2H]-	603.29397	222.0
[M]+	582.31875	235.9
[M]-	582.31985	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.32658

227.4

[M+Na]+

605.30852

232.2

[M-H]-

581.31202

231.7

[M+NH4]+

600.35312

236.1

[M+K]+

621.28246

231.0

[M+H-H2O]+

565.31656

226.8

[M+HCOO]-

627.31750

232.4

[M+CH3COO]-

641.33315

257.2

[M+Na-2H]-

603.29397

222.0

[M]+

582.31875

235.9

[M]-

582.31985

235.9

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

Nsc329507

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe