PubChemLite - Resolvin d3 (C22H32O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H32O5/c1-2-3-7-12-19(23)14-10-6-11-15-20(24)13-8-4-5-9-16-21(25)17-18-22(26)27/h3-11,13-14,16,19-21,23-25H,2,12,15,17-18H2,1H3,(H,26,27)/b5-4+,7-3-,11-6-,13-8+,14-10+,16-9-/t19-,20-,21+/m0/s1

InChIKey

QBTJOLCUKWLTIC-UZAFJXHNSA-N

Compound name

(4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-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]+	377.23226	198.7
[M+Na]+	399.21420	198.9
[M-H]-	375.21770	190.9
[M+NH4]+	394.25880	190.6
[M+K]+	415.18814	191.5
[M+H-H2O]+	359.22224	192.4
[M+HCOO]-	421.22318	196.0
[M+CH3COO]-	435.23883	208.9
[M+Na-2H]-	397.19965	190.7
[M]+	376.22443	197.5
[M]-	376.22553	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.23226

198.7

[M+Na]+

399.21420

198.9

[M-H]-

375.21770

190.9

[M+NH4]+

394.25880

190.6

[M+K]+

415.18814

191.5

[M+H-H2O]+

359.22224

192.4

[M+HCOO]-

421.22318

196.0

[M+CH3COO]-

435.23883

208.9

[M+Na-2H]-

397.19965

190.7

[M]+

376.22443

197.5

[M]-

376.22553

197.5

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

Resolvin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe