Refchem:1092729 (C32H60O10)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO

InChI

InChI=1S/C32H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-27-29(39-22-19-34)32-28(38-21-18-33)26-31(42-32)41-23-20-35/h9-10,28-29,31-35H,2-8,11-27H2,1H3/b10-9+

InChIKey

RGPBUVUVZKQNHD-MDZDMXLPSA-N

Compound name

2-[2-[3,5-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate

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]+	605.425916	252.4
[M+Na]+	627.407858	257.1
[M-H]-	603.411364	243.9
[M+NH4]+	622.452463	253.9
[M+K]+	643.381798	253.3
[M+H-H2O]+	587.415900	254.2
[M+HCOO]-	649.416841	263.3
[M+CH3COO]-	663.432491	253.6
[M+Na-2H]-	625.393306	234.4
[M]+	604.41809142	251.5
[M]-	604.41918858	251.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.425916

252.4

[M+Na]+

627.407858

257.1

[M-H]-

603.411364

243.9

[M+NH4]+

622.452463

253.9

[M+K]+

643.381798

253.3

[M+H-H2O]+

587.415900

254.2

[M+HCOO]-

649.416841

263.3

[M+CH3COO]-

663.432491

253.6

[M+Na-2H]-

625.393306

234.4

[M]+

604.41809142

251.5

[M]-

604.41918858

251.5

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

Refchem:1092729

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe