PubChemLite - 36913-60-7 (C39H60O8)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCC(CO)(CO)COC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C

InChI

InChI=1S/C39H60O8/c1-35(2,3)27-17-25(18-28(33(27)44)36(4,5)6)13-15-31(42)46-23-39(21-40,22-41)24-47-32(43)16-14-26-19-29(37(7,8)9)34(45)30(20-26)38(10,11)12/h17-20,40-41,44-45H,13-16,21-24H2,1-12H3

InChIKey

MFSAJLWSXLIOHZ-UHFFFAOYSA-N

Compound name

[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] 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]+	657.43611	219.4
[M+Na]+	679.41805	222.0
[M-H]-	655.42155	222.2
[M+NH4]+	674.46265	224.9
[M+K]+	695.39199	225.3
[M+H-H2O]+	639.42609	210.3
[M+HCOO]-	701.42703	234.8
[M+CH3COO]-	715.44268	268.3
[M+Na-2H]-	677.40350	206.4
[M]+	656.42828	224.7
[M]-	656.42938	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.43611

219.4

[M+Na]+

679.41805

222.0

[M-H]-

655.42155

222.2

[M+NH4]+

674.46265

224.9

[M+K]+

695.39199

225.3

[M+H-H2O]+

639.42609

210.3

[M+HCOO]-

701.42703

234.8

[M+CH3COO]-

715.44268

268.3

[M+Na-2H]-

677.40350

206.4

[M]+

656.42828

224.7

[M]-

656.42938

224.7

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

36913-60-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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