PubChemLite - 35074-77-2 (C40H62O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCCCCCCOC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C

InChI

InChI=1S/C40H62O6/c1-37(2,3)29-23-27(24-30(35(29)43)38(4,5)6)17-19-33(41)45-21-15-13-14-16-22-46-34(42)20-18-28-25-31(39(7,8)9)36(44)32(26-28)40(10,11)12/h23-26,43-44H,13-22H2,1-12H3

InChIKey

ZVVFVKJZNVSANF-UHFFFAOYSA-N

Compound name

6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

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]+	639.46193	260.2
[M+Na]+	661.44387	232.2
[M-H]-	637.44737	226.1
[M+NH4]+	656.48847	233.6
[M+K]+	677.41781	258.1
[M+H-H2O]+	621.45191	252.3
[M+HCOO]-	683.45285	244.2
[M+CH3COO]-	697.46850	270.6
[M+Na-2H]-	659.42932	255.0
[M]+	638.45410	231.7
[M]-	638.45520	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.46193

260.2

[M+Na]+

661.44387

232.2

[M-H]-

637.44737

226.1

[M+NH4]+

656.48847

233.6

[M+K]+

677.41781

258.1

[M+H-H2O]+

621.45191

252.3

[M+HCOO]-

683.45285

244.2

[M+CH3COO]-

697.46850

270.6

[M+Na-2H]-

659.42932

255.0

[M]+

638.45410

231.7

[M]-

638.45520

231.7

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

35074-77-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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