PubChemLite - 1355682-91-5 (C27H52O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H52O7/c1-22-24(29)21-25(30)27(34-22)33-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-23(28)20-26(31)32/h22-25,27-30H,2-21H2,1H3,(H,31,32)/t22-,23+,24+,25+,27+/m0/s1

InChIKey

YWCSAWTVTUALQW-JTCWXIJDSA-N

Compound name

(3R)-21-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyhenicosanoic 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]+	489.37858	228.2
[M+Na]+	511.36052	224.9
[M-H]-	487.36402	223.1
[M+NH4]+	506.40512	221.9
[M+K]+	527.33446	221.7
[M+H-H2O]+	471.36856	219.8
[M+HCOO]-	533.36950	237.4
[M+CH3COO]-	547.38515	235.4
[M+Na-2H]-	509.34597	219.5
[M]+	488.37075	232.9
[M]-	488.37185	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.37858

228.2

[M+Na]+

511.36052

224.9

[M-H]-

487.36402

223.1

[M+NH4]+

506.40512

221.9

[M+K]+

527.33446

221.7

[M+H-H2O]+

471.36856

219.8

[M+HCOO]-

533.36950

237.4

[M+CH3COO]-

547.38515

235.4

[M+Na-2H]-

509.34597

219.5

[M]+

488.37075

232.9

[M]-

488.37185

232.9

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

1355682-91-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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