PubChemLite - (4z,8e,11s,13z,16z,19z)-7,10,11-trihydroxydocosa-4,8,13,16,19-pentaenoic acid (C22H34O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-12-15-20(24)21(25)18-17-19(23)14-11-10-13-16-22(26)27/h3-4,6-7,9-12,17-21,23-25H,2,5,8,13-16H2,1H3,(H,26,27)/b4-3-,7-6-,11-10-,12-9-,18-17+/t19?,20-,21?/m0/s1

InChIKey

SQSOBCPIUJGAOW-DSGDQWOVSA-N

Compound name

(4Z,8E,11S,13Z,16Z,19Z)-7,10,11-trihydroxydocosa-4,8,13,16,19-pentaenoic 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]+	379.24791	200.2
[M+Na]+	401.22985	200.0
[M-H]-	377.23335	192.2
[M+NH4]+	396.27445	192.4
[M+K]+	417.20379	193.2
[M+H-H2O]+	361.23789	193.7
[M+HCOO]-	423.23883	197.3
[M+CH3COO]-	437.25448	210.3
[M+Na-2H]-	399.21530	192.1
[M]+	378.24008	199.8
[M]-	378.24118	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.24791

200.2

[M+Na]+

401.22985

200.0

[M-H]-

377.23335

192.2

[M+NH4]+

396.27445

192.4

[M+K]+

417.20379

193.2

[M+H-H2O]+

361.23789

193.7

[M+HCOO]-

423.23883

197.3

[M+CH3COO]-

437.25448

210.3

[M+Na-2H]-

399.21530

192.1

[M]+

378.24008

199.8

[M]-

378.24118

199.8

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

(4z,8e,11s,13z,16z,19z)-7,10,11-trihydroxydocosa-4,8,13,16,19-pentaenoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe