PubChemLite - 1355682-41-5 (C26H48O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H48O6/c1-22-23(27)21-24(28)26(32-22)31-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25(29)30/h17,19,22-24,26-28H,2-16,18,20-21H2,1H3,(H,29,30)/b19-17+/t22-,23+,24+,26+/m0/s1

InChIKey

AIUNLQUMHTUTNR-YHGVQZPQSA-N

Compound name

(E)-20-[(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	220.3
[M+Na]+	479.33432	218.7
[M-H]-	455.33782	216.8
[M+NH4]+	474.37892	225.6
[M+K]+	495.30826	214.5
[M+H-H2O]+	439.34236	212.0
[M+HCOO]-	501.34330	229.8
[M+CH3COO]-	515.35895	230.5
[M+Na-2H]-	477.31977	213.5
[M]+	456.34455	224.8
[M]-	456.34565	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.35238

220.3

[M+Na]+

479.33432

218.7

[M-H]-

455.33782

216.8

[M+NH4]+

474.37892

225.6

[M+K]+

495.30826

214.5

[M+H-H2O]+

439.34236

212.0

[M+HCOO]-

501.34330

229.8

[M+CH3COO]-

515.35895

230.5

[M+Na-2H]-

477.31977

213.5

[M]+

456.34455

224.8

[M]-

456.34565

224.8

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

1355682-41-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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