PubChemLite - Mctr3 (C25H37NO5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H37NO5S/c1-2-3-4-5-11-14-17-22(27)23(32-20-21(26)25(30)31)18-15-12-9-7-6-8-10-13-16-19-24(28)29/h3-4,6-7,9-15,18,21-23,27H,2,5,8,16-17,19-20,26H2,1H3,(H,28,29)(H,30,31)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t21-,22-,23+/m0/s1

InChIKey

GIIVKOKEBBFSDI-AIYHDIOKSA-N

Compound name

(4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-[(2R)-2-amino-2-carboxyethyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic 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]+	464.24654	216.7
[M+Na]+	486.22848	224.0
[M-H]-	462.23198	211.4
[M+NH4]+	481.27308	216.3
[M+K]+	502.20242	208.2
[M+H-H2O]+	446.23652	211.5
[M+HCOO]-	508.23746	215.2
[M+CH3COO]-	522.25311	228.3
[M+Na-2H]-	484.21393	206.9
[M]+	463.23871	210.7
[M]-	463.23981	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.24654

216.7

[M+Na]+

486.22848

224.0

[M-H]-

462.23198

211.4

[M+NH4]+

481.27308

216.3

[M+K]+

502.20242

208.2

[M+H-H2O]+

446.23652

211.5

[M+HCOO]-

508.23746

215.2

[M+CH3COO]-

522.25311

228.3

[M+Na-2H]-

484.21393

206.9

[M]+

463.23871

210.7

[M]-

463.23981

210.7

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

Mctr3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe