CID 3017686

Acetyltriisobutyl citrate

Structural Information

Molecular Formula

C₂₀H₃₄O₈

SMILES

CC(C)COC(=O)CC(CC(=O)OCC(C)C)(C(=O)OCC(C)C)OC(=O)C

InChI

InChI=1S/C20H34O8/c1-13(2)10-25-17(22)8-20(28-16(7)21,19(24)27-12-15(5)6)9-18(23)26-11-14(3)4/h13-15H,8-12H2,1-7H3

InChIKey

KCCLEAUZFNBELO-UHFFFAOYSA-N

Compound name

tris(2-methylpropyl) 2-acetyloxypropane-1,2,3-tricarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 402.22537 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

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]+	403.232646	199.3
[M+Na]+	425.214588	209.0
[M-H]-	401.218094	203.8
[M+NH4]+	420.259193	214.8
[M+K]+	441.188528	206.5
[M+H-H2O]+	385.222630	203.8
[M+HCOO]-	447.223571	202.6
[M+CH3COO]-	461.239221	224.9
[M+Na-2H]-	423.200036	193.9
[M]+	402.22482142	203.5
[M]-	402.22591858	203.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe