PubChemLite - Glyco-lipid (C32H58O13)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)OC1C(C(C(C(O1)C)O)OC2C(C(C(C(O2)C)O)O)O)O

InChI

InChI=1S/C32H58O13/c1-5-7-9-11-13-15-21(17-23(33)34)43-24(35)18-22(16-14-12-10-8-6-2)44-32-29(40)30(26(37)20(4)42-32)45-31-28(39)27(38)25(36)19(3)41-31/h19-22,25-32,36-40H,5-18H2,1-4H3,(H,33,34)

InChIKey

OXLUZRBOXGNYNZ-UHFFFAOYSA-N

Compound name

3-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxydecanoyloxy]decanoic acid

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]+	651.39504	251.1
[M+Na]+	673.37698	252.9
[M-H]-	649.38048	251.2
[M+NH4]+	668.42158	252.7
[M+K]+	689.35092	250.9
[M+H-H2O]+	633.38502	253.2
[M+HCOO]-	695.38596	263.9
[M+CH3COO]-	709.40161	266.5
[M+Na-2H]-	671.36243	273.7
[M]+	650.38721	247.9
[M]-	650.38831	247.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.39504

251.1

[M+Na]+

673.37698

252.9

[M-H]-

649.38048

251.2

[M+NH4]+

668.42158

252.7

[M+K]+

689.35092

250.9

[M+H-H2O]+

633.38502

253.2

[M+HCOO]-

695.38596

263.9

[M+CH3COO]-

709.40161

266.5

[M+Na-2H]-

671.36243

273.7

[M]+

650.38721

247.9

[M]-

650.38831

247.9

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

Glyco-lipid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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