PubChemLite - Gingerglycolipid a (C33H56O14)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O

InChI

InChI=1S/C33H56O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h3-4,6-7,9-10,22-24,26-35,37-42H,2,5,8,11-21H2,1H3/b4-3-,7-6-,10-9-

InChIKey

MPSGDHOYFIUPSO-PDBXOOCHSA-N

Compound name

[2-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

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]+	677.37428	251.5
[M+Na]+	699.35622	250.7
[M-H]-	675.35972	249.8
[M+NH4]+	694.40082	246.8
[M+K]+	715.33016	247.2
[M+H-H2O]+	659.36426	250.3
[M+HCOO]-	721.36520	266.9
[M+CH3COO]-	735.38085	264.2
[M+Na-2H]-	697.34167	270.1
[M]+	676.36645	246.5
[M]-	676.36755	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

677.37428

251.5

[M+Na]+

699.35622

250.7

[M-H]-

675.35972

249.8

[M+NH4]+

694.40082

246.8

[M+K]+

715.33016

247.2

[M+H-H2O]+

659.36426

250.3

[M+HCOO]-

721.36520

266.9

[M+CH3COO]-

735.38085

264.2

[M+Na-2H]-

697.34167

270.1

[M]+

676.36645

246.5

[M]-

676.36755

246.5

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

Gingerglycolipid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe