PubChemLite - Schembl20510822 (C20H32O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H](CCCCCCCC[C@@H]([C@@H](/C=C/C(=O)O1)O)OC(=O)CCC(=O)O)O

InChI

InChI=1S/C20H32O8/c1-14-15(21)8-6-4-2-3-5-7-9-17(16(22)10-12-19(25)27-14)28-20(26)13-11-18(23)24/h10,12,14-17,21-22H,2-9,11,13H2,1H3,(H,23,24)/b12-10+/t14-,15+,16-,17+/m1/s1

InChIKey

LHCHMGFKQQZRRH-JUDWWFKISA-N

Compound name

4-[[(3E,5R,6S,15S,16R)-5,15-dihydroxy-16-methyl-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	192.0
[M+Na]+	423.19894	192.8
[M-H]-	399.20244	190.0
[M+NH4]+	418.24354	196.2
[M+K]+	439.17288	192.9
[M+H-H2O]+	383.20698	189.4
[M+HCOO]-	445.20792	200.3
[M+CH3COO]-	459.22357	207.2
[M+Na-2H]-	421.18439	186.2
[M]+	400.20917	184.8
[M]-	400.21027	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.21700

192.0

[M+Na]+

423.19894

192.8

[M-H]-

399.20244

190.0

[M+NH4]+

418.24354

196.2

[M+K]+

439.17288

192.9

[M+H-H2O]+

383.20698

189.4

[M+HCOO]-

445.20792

200.3

[M+CH3COO]-

459.22357

207.2

[M+Na-2H]-

421.18439

186.2

[M]+

400.20917

184.8

[M]-

400.21027

184.8

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

Schembl20510822

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe