PubChemLite - Gingerglycolipid b (C33H58O14)

Structural Information

Molecular Formula

SMILES

CCCCC/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/C33H58O14/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/h6-7,9-10,22-24,26-35,37-42H,2-5,8,11-21H2,1H3/b7-6-,10-9-

InChIKey

UHISGSDYAIIBMO-HZJYTTRNSA-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)-octadeca-9,12-dienoate

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]+	679.38988	254.2
[M+Na]+	701.37182	252.9
[M-H]-	677.37532	251.7
[M+NH4]+	696.41642	249.2
[M+K]+	717.34576	249.8
[M+H-H2O]+	661.37986	252.9
[M+HCOO]-	723.38080	268.7
[M+CH3COO]-	737.39645	265.0
[M+Na-2H]-	699.35727	271.9
[M]+	678.38205	248.2
[M]-	678.38315	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.38988

254.2

[M+Na]+

701.37182

252.9

[M-H]-

677.37532

251.7

[M+NH4]+

696.41642

249.2

[M+K]+

717.34576

249.8

[M+H-H2O]+

661.37986

252.9

[M+HCOO]-

723.38080

268.7

[M+CH3COO]-

737.39645

265.0

[M+Na-2H]-

699.35727

271.9

[M]+

678.38205

248.2

[M]-

678.38315

248.2

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

Gingerglycolipid b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe