PubChemLite - Schembl20510543 (C20H32O8)

Structural Information

Molecular Formula

SMILES

C1CCCC[C@H](OC(=O)/C=C/[C@H]([C@H](CCCC1)OC(=O)CCC(=O)O)O)CO

InChI

InChI=1S/C20H32O8/c21-14-15-8-6-4-2-1-3-5-7-9-17(16(22)10-12-19(25)27-15)28-20(26)13-11-18(23)24/h10,12,15-17,21-22H,1-9,11,13-14H2,(H,23,24)/b12-10+/t15-,16+,17-/m0/s1

InChIKey

VWUDIRRHACQVQE-XOZUALGNSA-N

Compound name

4-[[(3E,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic 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]+	401.21700	192.2
[M+Na]+	423.19894	192.0
[M-H]-	399.20244	189.7
[M+NH4]+	418.24354	196.0
[M+K]+	439.17288	192.0
[M+H-H2O]+	383.20698	189.2
[M+HCOO]-	445.20792	200.5
[M+CH3COO]-	459.22357	205.8
[M+Na-2H]-	421.18439	187.0
[M]+	400.20917	184.5
[M]-	400.21027	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.21700

192.2

[M+Na]+

423.19894

192.0

[M-H]-

399.20244

189.7

[M+NH4]+

418.24354

196.0

[M+K]+

439.17288

192.0

[M+H-H2O]+

383.20698

189.2

[M+HCOO]-

445.20792

200.5

[M+CH3COO]-

459.22357

205.8

[M+Na-2H]-

421.18439

187.0

[M]+

400.20917

184.5

[M]-

400.21027

184.5

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

Schembl20510543

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe