PubChemLite - 1355682-64-2 (C24H46O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O

InChI

InChI=1S/C24H46O7/c1-18(30-24-22(27)17-21(26)19(2)31-24)14-12-10-8-6-4-3-5-7-9-11-13-15-20(25)16-23(28)29/h18-22,24-27H,3-17H2,1-2H3,(H,28,29)/t18-,19+,20-,21-,22-,24-/m1/s1

InChIKey

FHMZFRKIYGFIOX-RQOGSKLQSA-N

Compound name

(3R,17R)-17-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyoctadecanoic 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]+	447.33162	216.1
[M+Na]+	469.31356	213.8
[M-H]-	445.31706	211.7
[M+NH4]+	464.35816	220.9
[M+K]+	485.28750	211.8
[M+H-H2O]+	429.32160	208.4
[M+HCOO]-	491.32254	222.8
[M+CH3COO]-	505.33819	227.8
[M+Na-2H]-	467.29901	207.5
[M]+	446.32379	219.0
[M]-	446.32489	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.33162

216.1

[M+Na]+

469.31356

213.8

[M-H]-

445.31706

211.7

[M+NH4]+

464.35816

220.9

[M+K]+

485.28750

211.8

[M+H-H2O]+

429.32160

208.4

[M+HCOO]-

491.32254

222.8

[M+CH3COO]-

505.33819

227.8

[M+Na-2H]-

467.29901

207.5

[M]+

446.32379

219.0

[M]-

446.32489

219.0

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

1355682-64-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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