PubChemLite - Chebi:132492 (C34H66O8)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

InChI

InChI=1S/C34H66O8/c1-28(36)23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-29(37)25-26-41-34-33(40)32(39)31(38)30(27-35)42-34/h28,30-36,38-40H,2-27H2,1H3/t28-,30-,31-,32+,33-,34+/m1/s1

InChIKey

HOQFSYQZOYFFAM-FAWNWTIBSA-N

Compound name

(27R)-27-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-3-one

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]+	603.48305	253.3
[M+Na]+	625.46499	254.2
[M-H]-	601.46849	242.1
[M+NH4]+	620.50959	248.3
[M+K]+	641.43893	253.6
[M+H-H2O]+	585.47303	251.7
[M+HCOO]-	647.47397	260.9
[M+CH3COO]-	661.48962	256.7
[M+Na-2H]-	623.45044	233.8
[M]+	602.47522	248.9
[M]-	602.47632	248.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.48305

253.3

[M+Na]+

625.46499

254.2

[M-H]-

601.46849

242.1

[M+NH4]+

620.50959

248.3

[M+K]+

641.43893

253.6

[M+H-H2O]+

585.47303

251.7

[M+HCOO]-

647.47397

260.9

[M+CH3COO]-

661.48962

256.7

[M+Na-2H]-

623.45044

233.8

[M]+

602.47522

248.9

[M]-

602.47632

248.9

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

Chebi:132492

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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