PubChemLite - Ethylene bis[3,3-bis(3-tert-butyl-4-hydroxyphenyl)butyrate] (C50H66O8)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=C(C=CC(=C1)C(C)(CC(=O)OCCOC(=O)CC(C)(C2=CC(=C(C=C2)O)C(C)(C)C)C3=CC(=C(C=C3)O)C(C)(C)C)C4=CC(=C(C=C4)O)C(C)(C)C)O

InChI

InChI=1S/C50H66O8/c1-45(2,3)35-25-31(15-19-39(35)51)49(13,32-16-20-40(52)36(26-32)46(4,5)6)29-43(55)57-23-24-58-44(56)30-50(14,33-17-21-41(53)37(27-33)47(7,8)9)34-18-22-42(54)38(28-34)48(10,11)12/h15-22,25-28,51-54H,23-24,29-30H2,1-14H3

InChIKey

JOWXNCPELQZFHF-UHFFFAOYSA-N

Compound name

2-[3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoyloxy]ethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate

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]+	795.48305	280.9
[M+Na]+	817.46499	277.9
[M-H]-	793.46849	286.5
[M+NH4]+	812.50959	273.0
[M+K]+	833.43893	279.3
[M+H-H2O]+	777.47303	270.7
[M+HCOO]-	839.47397	279.3
[M+CH3COO]-	853.48962	293.3
[M+Na-2H]-	815.45044	280.1
[M]+	794.47522	286.9
[M]-	794.47632	286.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

795.48305

280.9

[M+Na]+

817.46499

277.9

[M-H]-

793.46849

286.5

[M+NH4]+

812.50959

273.0

[M+K]+

833.43893

279.3

[M+H-H2O]+

777.47303

270.7

[M+HCOO]-

839.47397

279.3

[M+CH3COO]-

853.48962

293.3

[M+Na-2H]-

815.45044

280.1

[M]+

794.47522

286.9

[M]-

794.47632

286.9

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

Ethylene bis[3,3-bis(3-tert-butyl-4-hydroxyphenyl)butyrate]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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