PubChemLite - 1355681-81-0 (C25H46O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H46O6/c1-20(30-25-23(27)19-22(26)21(2)31-25)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24(28)29/h16,18,20-23,25-27H,3-15,17,19H2,1-2H3,(H,28,29)/b18-16+/t20-,21+,22-,23-,25-/m1/s1

InChIKey

JQBYGLLYFPDQJA-NVJHKYEUSA-N

Compound name

(E,18R)-18-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonadec-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]+	443.33672	216.7
[M+Na]+	465.31866	215.3
[M-H]-	441.32216	213.5
[M+NH4]+	460.36326	222.6
[M+K]+	481.29260	211.9
[M+H-H2O]+	425.32670	208.8
[M+HCOO]-	487.32764	225.6
[M+CH3COO]-	501.34329	228.5
[M+Na-2H]-	463.30411	209.1
[M]+	442.32889	220.2
[M]-	442.32999	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.33672

216.7

[M+Na]+

465.31866

215.3

[M-H]-

441.32216

213.5

[M+NH4]+

460.36326

222.6

[M+K]+

481.29260

211.9

[M+H-H2O]+

425.32670

208.8

[M+HCOO]-

487.32764

225.6

[M+CH3COO]-

501.34329

228.5

[M+Na-2H]-

463.30411

209.1

[M]+

442.32889

220.2

[M]-

442.32999

220.2

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

1355681-81-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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