PubChemLite - 20-carboxy-lte4 (C23H35NO7S)

Structural Information

Molecular Formula

SMILES

C(CCC(=O)O)C/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N

InChI

InChI=1S/C23H35NO7S/c24-18(23(30)31)17-32-20(19(25)13-12-16-22(28)29)14-10-8-6-4-2-1-3-5-7-9-11-15-21(26)27/h2-6,8,10,14,18-20,25H,1,7,9,11-13,15-17,24H2,(H,26,27)(H,28,29)(H,30,31)/b4-2-,5-3-,8-6+,14-10+/t18-,19-,20+/m0/s1

InChIKey

HVLRBLGTGJGVCX-SKJZCNKWSA-N

Compound name

(6Z,9Z,11E,13E,15R,16S)-15-[(2R)-2-amino-2-carboxyethyl]sulfanyl-16-hydroxyicosa-6,9,11,13-tetraenedioic 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]+	470.22068	214.5
[M+Na]+	492.20262	219.9
[M-H]-	468.20612	211.2
[M+NH4]+	487.24722	214.4
[M+K]+	508.17656	215.9
[M+H-H2O]+	452.21066	212.5
[M+HCOO]-	514.21160	208.8
[M+CH3COO]-	528.22725	227.6
[M+Na-2H]-	490.18807	202.4
[M]+	469.21285	207.9
[M]-	469.21395	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.22068

214.5

[M+Na]+

492.20262

219.9

[M-H]-

468.20612

211.2

[M+NH4]+

487.24722

214.4

[M+K]+

508.17656

215.9

[M+H-H2O]+

452.21066

212.5

[M+HCOO]-

514.21160

208.8

[M+CH3COO]-

528.22725

227.6

[M+Na-2H]-

490.18807

202.4

[M]+

469.21285

207.9

[M]-

469.21395

207.9

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

20-carboxy-lte4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe