CID 54115232

122546-20-7

Structural Information

Molecular Formula

C₂₁H₄₂O₆

SMILES

CCCCCCCCCCCCCCCCC(C(=O)OCC(CO)O)(O)O

InChI

InChI=1S/C21H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(25,26)20(24)27-18-19(23)17-22/h19,22-23,25-26H,2-18H2,1H3

InChIKey

NJWOORNSRKNXJS-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl 2,2-dihydroxyoctadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 258
Patents: 390.29813 Da
Monoisotopic Mass: 5.7
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]+	391.30541	203.5
[M+Na]+	413.28735	202.5
[M-H]-	389.29085	192.4
[M+NH4]+	408.33195	197.0
[M+K]+	429.26129	199.2
[M+H-H2O]+	373.29539	196.9
[M+HCOO]-	435.29633	206.3
[M+CH3COO]-	449.31198	214.3
[M+Na-2H]-	411.27280	199.5
[M]+	390.29758	208.9
[M]-	390.29868	208.9

Literature stripe

literature stripe

Patent stripe

patents stripe