CID 22833389

(2r)-2-[(2r,3r,4s)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl dodecanoate

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)OCCO)OCCO)O

InChI

InChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-20(26)29-16-18(25)21-22(28-15-13-24)19(17-30-21)27-14-12-23/h18-19,21-25H,2-17H2,1H3/t18-,19+,21-,22-/m1/s1

InChIKey

CRBBOOXGHMTWOC-NPDDRXJXSA-N

Compound name

[(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl] dodecanoate

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 1295
Patents: 434.28796 Da
Monoisotopic Mass: 2.8
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]+	435.29524	209.5
[M+Na]+	457.27718	208.5
[M-H]-	433.28068	206.8
[M+NH4]+	452.32178	217.1
[M+K]+	473.25112	207.4
[M+H-H2O]+	417.28522	202.1
[M+HCOO]-	479.28616	221.8
[M+CH3COO]-	493.30181	222.5
[M+Na-2H]-	455.26263	203.6
[M]+	434.28741	217.2
[M]-	434.28851	217.2

Literature stripe

Patent stripe