PubChemLite - Collimonin a (C16H14O5)

Structural Information

Molecular Formula

SMILES

C#CC#CC#C/C=C\[C@H]([C@H]1[C@@H](O1)[C@@H]([C@@H]2CCC(=O)O2)O)O

InChI

InChI=1S/C16H14O5/c1-2-3-4-5-6-7-8-11(17)15-16(21-15)14(19)12-9-10-13(18)20-12/h1,7-8,11-12,14-17,19H,9-10H2/b8-7-/t11-,12+,14-,15+,16+/m1/s1

InChIKey

WXWUUBHVPFQANA-HVBFKWMQSA-N

Compound name

(5S)-5-[(R)-hydroxy-[(2S,3S)-3-[(Z,1R)-1-hydroxynon-2-en-4,6,8-triynyl]oxiran-2-yl]methyl]oxolan-2-one

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]+	287.09142	162.7
[M+Na]+	309.07336	177.6
[M-H]-	285.07686	168.8
[M+NH4]+	304.11796	169.2
[M+K]+	325.04730	169.0
[M+H-H2O]+	269.08140	154.6
[M+HCOO]-	331.08234	166.2
[M+CH3COO]-	345.09799	233.4
[M+Na-2H]-	307.05881	162.4
[M]+	286.08359	158.8
[M]-	286.08469	158.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

287.09142

162.7

[M+Na]+

309.07336

177.6

[M-H]-

285.07686

168.8

[M+NH4]+

304.11796

169.2

[M+K]+

325.04730

169.0

[M+H-H2O]+

269.08140

154.6

[M+HCOO]-

331.08234

166.2

[M+CH3COO]-

345.09799

233.4

[M+Na-2H]-

307.05881

162.4

[M]+

286.08359

158.8

[M]-

286.08469

158.8

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

Collimonin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe