PubChemLite - Maresin-l1 (C22H32O4)

Structural Information

Molecular Formula

SMILES

C(CC(=O)O)/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CCO)O

InChI

InChI=1S/C22H32O4/c23-20-16-12-8-7-10-14-18-21(24)17-13-9-5-3-1-2-4-6-11-15-19-22(25)26/h1-2,5-6,8-14,17,21,23-24H,3-4,7,15-16,18-20H2,(H,25,26)/b2-1-,9-5-,11-6-,12-8-,14-10-,17-13+/t21-/m1/s1

InChIKey

OIAXNIJCPGIEPH-KBAXPYDNSA-N

Compound name

(4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosa-4,7,10,12,16,19-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]+	361.23735	195.0
[M+Na]+	383.21929	196.2
[M-H]-	359.22279	188.5
[M+NH4]+	378.26389	205.5
[M+K]+	399.19323	187.9
[M+H-H2O]+	343.22733	188.5
[M+HCOO]-	405.22827	209.4
[M+CH3COO]-	419.24392	207.4
[M+Na-2H]-	381.20474	189.9
[M]+	360.22952	195.7
[M]-	360.23062	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.23735

195.0

[M+Na]+

383.21929

196.2

[M-H]-

359.22279

188.5

[M+NH4]+

378.26389

205.5

[M+K]+

399.19323

187.9

[M+H-H2O]+

343.22733

188.5

[M+HCOO]-

405.22827

209.4

[M+CH3COO]-

419.24392

207.4

[M+Na-2H]-

381.20474

189.9

[M]+

360.22952

195.7

[M]-

360.23062

195.7

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

Maresin-l1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe