Ns00117629 (C24H40O9)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O

InChI

InChI=1S/C24H40O9/c1-2-3-11-14-17(25)15-12-9-7-5-4-6-8-10-13-16-18(26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h7,9,12,15,17,19-22,24-25,27-29H,2-6,8,10-11,13-14,16H2,1H3,(H,30,31)/b9-7-,15-12+/t17-,19-,20-,21+,22-,24?/m0/s1

InChIKey

QPDWXTKZYWVOOP-SGLWAERKSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoyl]oxyoxane-2-carboxylic 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]+	473.274516	215.5
[M+Na]+	495.256458	214.4
[M-H]-	471.259964	210.2
[M+NH4]+	490.301063	211.0
[M+K]+	511.230398	211.5
[M+H-H2O]+	455.264500	208.1
[M+HCOO]-	517.265441	224.5
[M+CH3COO]-	531.281091	228.1
[M+Na-2H]-	493.241906	206.6
[M]+	472.26669142	217.6
[M]-	472.26778858	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.274516

215.5

[M+Na]+

495.256458

214.4

[M-H]-

471.259964

210.2

[M+NH4]+

490.301063

211.0

[M+K]+

511.230398

211.5

[M+H-H2O]+

455.264500

208.1

[M+HCOO]-

517.265441

224.5

[M+CH3COO]-

531.281091

228.1

[M+Na-2H]-

493.241906

206.6

[M]+

472.26669142

217.6

[M]-

472.26778858

217.6

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

Ns00117629

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe