PubChemLite - Antioxidant gs (C37H56O3)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=CC(=C(C(=C1)C(C)(C)CC)O)C(C)C2=C(C(=CC(=C2)C(C)(C)CC)C(C)(C)CC)OC(=O)C=C

InChI

InChI=1S/C37H56O3/c1-15-31(38)40-33-28(21-26(35(9,10)17-3)23-30(33)37(13,14)19-5)24(6)27-20-25(34(7,8)16-2)22-29(32(27)39)36(11,12)18-4/h15,20-24,39H,1,16-19H2,2-14H3

InChIKey

STLLXWLDRUVCHL-UHFFFAOYSA-N

Compound name

[2-[1-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl]-4,6-bis(2-methylbutan-2-yl)phenyl] prop-2-enoate

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]+	549.43028	234.9
[M+Na]+	571.41222	237.6
[M-H]-	547.41572	239.1
[M+NH4]+	566.45682	240.4
[M+K]+	587.38616	233.5
[M+H-H2O]+	531.42026	227.7
[M+HCOO]-	593.42120	242.6
[M+CH3COO]-	607.43685	261.6
[M+Na-2H]-	569.39767	230.5
[M]+	548.42245	242.2
[M]-	548.42355	242.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.43028

234.9

[M+Na]+

571.41222

237.6

[M-H]-

547.41572

239.1

[M+NH4]+

566.45682

240.4

[M+K]+

587.38616

233.5

[M+H-H2O]+

531.42026

227.7

[M+HCOO]-

593.42120

242.6

[M+CH3COO]-

607.43685

261.6

[M+Na-2H]-

569.39767

230.5

[M]+

548.42245

242.2

[M]-

548.42355

242.2

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

Antioxidant gs

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe