PubChemLite - Lipoxin d4 (C25H40N2O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H40N2O7S/c1-2-3-8-12-19(28)13-9-6-4-5-7-10-15-22(21(29)14-11-16-23(30)31)35-18-20(26)25(34)27-17-24(32)33/h4-7,9-10,13,15,19-22,28-29H,2-3,8,11-12,14,16-18,26H2,1H3,(H,27,34)(H,30,31)(H,32,33)/b6-4-,7-5+,13-9+,15-10+/t19-,20-,21-,22+/m0/s1

InChIKey

UBZUEDFBRKNTOQ-VPZYMNCUSA-N

Compound name

(5S,6R,7E,9E,11Z,13E,15S)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5,15-dihydroxyicosa-7,9,11,13-tetraenoic 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]+	513.26288	225.1
[M+Na]+	535.24482	231.5
[M-H]-	511.24832	224.5
[M+NH4]+	530.28942	225.5
[M+K]+	551.21876	227.9
[M+H-H2O]+	495.25286	222.3
[M+HCOO]-	557.25380	214.3
[M+CH3COO]-	571.26945	239.2
[M+Na-2H]-	533.23027	212.4
[M]+	512.25505	216.1
[M]-	512.25615	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.26288

225.1

[M+Na]+

535.24482

231.5

[M-H]-

511.24832

224.5

[M+NH4]+

530.28942

225.5

[M+K]+

551.21876

227.9

[M+H-H2O]+

495.25286

222.3

[M+HCOO]-

557.25380

214.3

[M+CH3COO]-

571.26945

239.2

[M+Na-2H]-

533.23027

212.4

[M]+

512.25505

216.1

[M]-

512.25615

216.1

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

Lipoxin d4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe