PubChemLite - 90498-90-1 (C43H64O10)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCC(C)(C)C2OCC3(CO2)COC(OC3)C(C)(C)COC(=O)CCC4=CC(=C(C(=C4)C)O)C(C)(C)C

InChI

InChI=1S/C43H64O10/c1-27-17-29(19-31(35(27)46)39(3,4)5)13-15-33(44)48-21-41(9,10)37-50-23-43(24-51-37)25-52-38(53-26-43)42(11,12)22-49-34(45)16-14-30-18-28(2)36(47)32(20-30)40(6,7)8/h17-20,37-38,46-47H,13-16,21-26H2,1-12H3

InChIKey

CGRTZESQZZGAAU-UHFFFAOYSA-N

Compound name

[2-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)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]+	741.45723	273.7
[M+Na]+	763.43917	271.2
[M-H]-	739.44267	282.3
[M+NH4]+	758.48377	266.2
[M+K]+	779.41311	277.4
[M+H-H2O]+	723.44721	265.1
[M+HCOO]-	785.44815	269.6
[M+CH3COO]-	799.46380	287.8
[M+Na-2H]-	761.42462	273.7
[M]+	740.44940	281.1
[M]-	740.45050	281.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

741.45723

273.7

[M+Na]+

763.43917

271.2

[M-H]-

739.44267

282.3

[M+NH4]+

758.48377

266.2

[M+K]+

779.41311

277.4

[M+H-H2O]+

723.44721

265.1

[M+HCOO]-

785.44815

269.6

[M+CH3COO]-

799.46380

287.8

[M+Na-2H]-

761.42462

273.7

[M]+

740.44940

281.1

[M]-

740.45050

281.1

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

90498-90-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe