PubChemLite - Chebi:144061 (C24H44O8)

Structural Information

Molecular Formula

SMILES

C(CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CCC/C=C\CCCCCCCC(=O)O

InChI

InChI=1S/C24H44O8/c25-18-19-21(28)22(29)23(30)24(32-19)31-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20(26)27/h1-2,19,21-25,28-30H,3-18H2,(H,26,27)/b2-1-/t19-,21-,22+,23-,24-/m1/s1

InChIKey

IWRYUGLEERCEKN-SBUXAMOSSA-N

Compound name

(Z)-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-9-enoic 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]+	461.31090	215.4
[M+Na]+	483.29284	214.1
[M-H]-	459.29634	209.8
[M+NH4]+	478.33744	219.1
[M+K]+	499.26678	210.4
[M+H-H2O]+	443.30088	207.5
[M+HCOO]-	505.30182	222.9
[M+CH3COO]-	519.31747	226.2
[M+Na-2H]-	481.27829	208.5
[M]+	460.30307	218.8
[M]-	460.30417	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.31090

215.4

[M+Na]+

483.29284

214.1

[M-H]-

459.29634

209.8

[M+NH4]+

478.33744

219.1

[M+K]+

499.26678

210.4

[M+H-H2O]+

443.30088

207.5

[M+HCOO]-

505.30182

222.9

[M+CH3COO]-

519.31747

226.2

[M+Na-2H]-

481.27829

208.5

[M]+

460.30307

218.8

[M]-

460.30417

218.8

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

Chebi:144061

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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