PubChemLite - Acetoxytetramethylbutylphenyl tetramethylbutylbenzofuranone (C32H44O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=C(C=C1)C(C)(C)CC(C)(C)C)C2C3=C(C=CC(=C3)C(C)(C)CC(C)(C)C)OC2=O

InChI

InChI=1S/C32H44O4/c1-20(33)35-25-14-12-21(31(8,9)18-29(2,3)4)16-23(25)27-24-17-22(13-15-26(24)36-28(27)34)32(10,11)19-30(5,6)7/h12-17,27H,18-19H2,1-11H3

InChIKey

UHPDROGOQWZCNC-UHFFFAOYSA-N

Compound name

[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate

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]+	493.33125	223.0
[M+Na]+	515.31319	227.8
[M-H]-	491.31669	230.8
[M+NH4]+	510.35779	232.6
[M+K]+	531.28713	226.0
[M+H-H2O]+	475.32123	217.3
[M+HCOO]-	537.32217	233.1
[M+CH3COO]-	551.33782	246.6
[M+Na-2H]-	513.29864	223.7
[M]+	492.32342	230.4
[M]-	492.32452	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.33125

223.0

[M+Na]+

515.31319

227.8

[M-H]-

491.31669

230.8

[M+NH4]+

510.35779

232.6

[M+K]+

531.28713

226.0

[M+H-H2O]+

475.32123

217.3

[M+HCOO]-

537.32217

233.1

[M+CH3COO]-

551.33782

246.6

[M+Na-2H]-

513.29864

223.7

[M]+

492.32342

230.4

[M]-

492.32452

230.4

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

Acetoxytetramethylbutylphenyl tetramethylbutylbenzofuranone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe