17(r)-resolvin d4 (C22H32O5)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

YKPLJNOOLKUEBS-MMOUQCFBSA-N

Compound name

(4S,5R,6E,8E,10Z,13Z,15E,17R,19Z)-4,5,17-trihydroxydocosa-6,8,10,13,15,19-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]+	377.232256	198.7
[M+Na]+	399.214198	198.9
[M-H]-	375.217704	190.9
[M+NH4]+	394.258803	190.6
[M+K]+	415.188138	191.5
[M+H-H2O]+	359.222240	192.4
[M+HCOO]-	421.223181	196.0
[M+CH3COO]-	435.238831	208.9
[M+Na-2H]-	397.199646	190.7
[M]+	376.22443142	197.5
[M]-	376.22552858	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.232256

198.7

[M+Na]+

399.214198

198.9

[M-H]-

375.217704

190.9

[M+NH4]+

394.258803

190.6

[M+K]+

415.188138

191.5

[M+H-H2O]+

359.222240

192.4

[M+HCOO]-

421.223181

196.0

[M+CH3COO]-

435.238831

208.9

[M+Na-2H]-

397.199646

190.7

[M]+

376.22443142

197.5

[M]-

376.22552858

197.5

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

17(r)-resolvin d4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe