PubChemLite - 11-(3,5-dihydroxyphenyl)undecan-4-yl 2-(8-acetyloxyundecyl)-4,6-dihydroxybenzoate (C37H56O8)

Structural Information

Molecular Formula

SMILES

CCCC(CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)OC(CCC)CCCCCCCC2=CC(=CC(=C2)O)O)OC(=O)C

InChI

InChI=1S/C37H56O8/c1-4-16-33(44-27(3)38)20-14-11-7-9-13-19-29-24-32(41)26-35(42)36(29)37(43)45-34(17-5-2)21-15-10-6-8-12-18-28-22-30(39)25-31(40)23-28/h22-26,33-34,39-42H,4-21H2,1-3H3

InChIKey

LCCCZIASPPCLCU-UHFFFAOYSA-N

Compound name

11-(3,5-dihydroxyphenyl)undecan-4-yl 2-(8-acetyloxyundecyl)-4,6-dihydroxybenzoate

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]+	629.40478	261.4
[M+Na]+	651.38672	258.4
[M-H]-	627.39022	259.5
[M+NH4]+	646.43132	234.9
[M+K]+	667.36066	254.2
[M+H-H2O]+	611.39476	250.7
[M+HCOO]-	673.39570	240.5
[M+CH3COO]-	687.41135	263.1
[M+Na-2H]-	649.37217	248.5
[M]+	628.39695	270.2
[M]-	628.39805	270.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.40478

261.4

[M+Na]+

651.38672

258.4

[M-H]-

627.39022

259.5

[M+NH4]+

646.43132

234.9

[M+K]+

667.36066

254.2

[M+H-H2O]+

611.39476

250.7

[M+HCOO]-

673.39570

240.5

[M+CH3COO]-

687.41135

263.1

[M+Na-2H]-

649.37217

248.5

[M]+

628.39695

270.2

[M]-

628.39805

270.2

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

11-(3,5-dihydroxyphenyl)undecan-4-yl 2-(8-acetyloxyundecyl)-4,6-dihydroxybenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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