CID 57357864

Succistearin

Structural Information

Molecular Formula

C₂₁H₄₂O₃

SMILES

CCCCCCCCCCCCCCCCCC(=O)C(C(C)O)O

InChI

InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(24)19(2)22/h19,21-22,24H,3-18H2,1-2H3

InChIKey

MNODTZVIGVNIGE-UHFFFAOYSA-N

Compound name

2,3-dihydroxyhenicosan-4-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 862
Patents: 342.3134 Da
Monoisotopic Mass: 7.5
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]+	343.320676	197.2
[M+Na]+	365.302618	196.8
[M-H]-	341.306124	191.9
[M+NH4]+	360.347223	209.1
[M+K]+	381.276558	193.2
[M+H-H2O]+	325.310660	190.2
[M+HCOO]-	387.311601	210.9
[M+CH3COO]-	401.327251	214.3
[M+Na-2H]-	363.288066	191.4
[M]+	342.31285142	201.9
[M]-	342.31394858	201.9

Literature stripe

literature stripe

Patent stripe

patents stripe