PubChemLite - 0bez0zzc20 (C37H46O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC2=C(C=C1)OC(=O)C2C3=C(C=CC(=C3)C(C)(C)C)OC(=O)C4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C

InChI

InChI=1S/C37H46O5/c1-34(2,3)22-13-15-28(24(19-22)30-25-20-23(35(4,5)6)14-16-29(25)42-33(30)40)41-32(39)21-17-26(36(7,8)9)31(38)27(18-21)37(10,11)12/h13-20,30,38H,1-12H3

InChIKey

BWBGTUYNAMKJAI-UHFFFAOYSA-N

Compound name

[4-tert-butyl-2-(5-tert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 3,5-ditert-butyl-4-hydroxybenzoate

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]+	571.34181	240.9
[M+Na]+	593.32375	246.2
[M-H]-	569.32725	251.2
[M+NH4]+	588.36835	246.7
[M+K]+	609.29769	244.4
[M+H-H2O]+	553.33179	234.1
[M+HCOO]-	615.33273	248.9
[M+CH3COO]-	629.34838	259.7
[M+Na-2H]-	591.30920	239.6
[M]+	570.33398	247.8
[M]-	570.33508	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.34181

240.9

[M+Na]+

593.32375

246.2

[M-H]-

569.32725

251.2

[M+NH4]+

588.36835

246.7

[M+K]+

609.29769

244.4

[M+H-H2O]+

553.33179

234.1

[M+HCOO]-

615.33273

248.9

[M+CH3COO]-

629.34838

259.7

[M+Na-2H]-

591.30920

239.6

[M]+

570.33398

247.8

[M]-

570.33508

247.8

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

0bez0zzc20

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe