PubChemLite - 1355681-85-4 (C26H48O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCC/C=C/C(=O)O)O)O

InChI

InChI=1S/C26H48O6/c1-21(31-26-24(28)20-23(27)22(2)32-26)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-25(29)30/h17,19,21-24,26-28H,3-16,18,20H2,1-2H3,(H,29,30)/b19-17+/t21-,22+,23-,24-,26-/m1/s1

InChIKey

GIUKRFWFBBFDTQ-LAOJQUNESA-N

Compound name

(E,19R)-19-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyicos-2-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]+	457.35238	221.0
[M+Na]+	479.33432	219.2
[M-H]-	455.33782	217.6
[M+NH4]+	474.37892	226.3
[M+K]+	495.30826	215.5
[M+H-H2O]+	439.34236	212.9
[M+HCOO]-	501.34330	229.6
[M+CH3COO]-	515.35895	231.4
[M+Na-2H]-	477.31977	212.9
[M]+	456.34455	224.9
[M]-	456.34565	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.35238

221.0

[M+Na]+

479.33432

219.2

[M-H]-

455.33782

217.6

[M+NH4]+

474.37892

226.3

[M+K]+

495.30826

215.5

[M+H-H2O]+

439.34236

212.9

[M+HCOO]-

501.34330

229.6

[M+CH3COO]-

515.35895

231.4

[M+Na-2H]-

477.31977

212.9

[M]+

456.34455

224.9

[M]-

456.34565

224.9

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

1355681-85-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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