PubChemLite - 17-epi-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	198.8
[M+Na]+	399.21420	198.8
[M+NH4]+	394.25880	194.0
[M+K]+	415.18814	195.3
[M-H]-	375.21770	190.1
[M+Na-2H]-	397.19965	192.8
[M]+	376.22443	193.0
[M]-	376.22553	193.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.23226

198.8

[M+Na]+

399.21420

198.8

[M+NH4]+

394.25880

194.0

[M+K]+

415.18814

195.3

[M-H]-

375.21770

190.1

[M+Na-2H]-

397.19965

192.8

[M]+

376.22443

193.0

[M]-

376.22553

193.0

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

17-epi-resolvin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe