PubChemLite - 1355682-37-9 (C25H46O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H46O6/c1-21-22(26)20-23(27)25(31-21)30-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24(28)29/h16,18,21-23,25-27H,2-15,17,19-20H2,1H3,(H,28,29)/b18-16+/t21-,22+,23+,25+/m0/s1

InChIKey

JXUDLBNWOUZIRD-KBTOCMJJSA-N

Compound name

(E)-19-[(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	216.0
[M+Na]+	465.31866	214.8
[M-H]-	441.32216	212.8
[M+NH4]+	460.36326	221.9
[M+K]+	481.29260	210.9
[M+H-H2O]+	425.32670	207.9
[M+HCOO]-	487.32764	225.9
[M+CH3COO]-	501.34329	227.6
[M+Na-2H]-	463.30411	209.7
[M]+	442.32889	220.2
[M]-	442.32999	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.33672

216.0

[M+Na]+

465.31866

214.8

[M-H]-

441.32216

212.8

[M+NH4]+

460.36326

221.9

[M+K]+

481.29260

210.9

[M+H-H2O]+

425.32670

207.9

[M+HCOO]-

487.32764

225.9

[M+CH3COO]-

501.34329

227.6

[M+Na-2H]-

463.30411

209.7

[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.

1355682-37-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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