PubChemLite - Resolvin d2 (C22H32O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1

InChIKey

IKFAUGXNBOBQDM-XFMPMKITSA-N

Compound name

(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-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 d2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe