Schembl1785717 (C36H70O14)

Structural Information

Molecular Formula

SMILES

C(CCCCC=CCCCC(CC(CO)O)C(CC(CO)O)C(CC(CO)O)C(CC(CO)O)C(=O)OCC(CO)O)CCCCC(CO)O

InChI

InChI=1S/C36H70O14/c37-19-27(43)14-12-10-8-6-4-2-1-3-5-7-9-11-13-26(15-28(44)20-38)33(16-29(45)21-39)34(17-30(46)22-40)35(18-31(47)23-41)36(49)50-25-32(48)24-42/h5,7,26-35,37-48H,1-4,6,8-25H2

InChIKey

RAIRMBHOCCUQAG-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl 2,3,4,5-tetrakis(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-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]+	727.483836	272.0
[M+Na]+	749.465778	263.6
[M-H]-	725.469284	267.8
[M+NH4]+	744.510383	266.8
[M+K]+	765.439718	269.9
[M+H-H2O]+	709.473820	263.6
[M+HCOO]-	771.474761	235.6
[M+CH3COO]-	785.490411	264.1
[M+Na-2H]-	747.451226	248.7
[M]+	726.47601142	263.7
[M]-	726.47710858	263.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

727.483836

272.0

[M+Na]+

749.465778

263.6

[M-H]-

725.469284

267.8

[M+NH4]+

744.510383

266.8

[M+K]+

765.439718

269.9

[M+H-H2O]+

709.473820

263.6

[M+HCOO]-

771.474761

235.6

[M+CH3COO]-

785.490411

264.1

[M+Na-2H]-

747.451226

248.7

[M]+

726.47601142

263.7

[M]-

726.47710858

263.7

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

Schembl1785717

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe