PubChemLite - Gingerglycolipid c (C33H60O14)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/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/C33H60O14/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/h9-10,22-24,26-35,37-42H,2-8,11-21H2,1H3/b10-9-

InChIKey

VROZOADUAPWACT-KTKRTIGZSA-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] (Z)-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]+	681.40558	257.0
[M+Na]+	703.38752	255.1
[M-H]-	679.39102	253.7
[M+NH4]+	698.43212	251.7
[M+K]+	719.36146	252.4
[M+H-H2O]+	663.39556	255.6
[M+HCOO]-	725.39650	270.5
[M+CH3COO]-	739.41215	265.8
[M+Na-2H]-	701.37297	273.6
[M]+	680.39775	249.9
[M]-	680.39885	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.40558

257.0

[M+Na]+

703.38752

255.1

[M-H]-

679.39102

253.7

[M+NH4]+

698.43212

251.7

[M+K]+

719.36146

252.4

[M+H-H2O]+

663.39556

255.6

[M+HCOO]-

725.39650

270.5

[M+CH3COO]-

739.41215

265.8

[M+Na-2H]-

701.37297

273.6

[M]+

680.39775

249.9

[M]-

680.39885

249.9

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

Gingerglycolipid c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe