PubChemLite - 4s,5,17s-trihydroxy-6e,8e,10e,13e,15z,19z-docosahexaenoic acid (C22H32O5)

Structural Information

Molecular Formula

SMILES

CC/C=C\C[C@@H](/C=C\C=C\C/C=C/C=C/C=C/C([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-/m0/s1

InChIKey

YKPLJNOOLKUEBS-XLBXMEGKSA-N

Compound name

(4S,6E,8E,10E,13E,15Z,17S,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]+	377.23226	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.

4s,5,17s-trihydroxy-6e,8e,10e,13e,15z,19z-docosahexaenoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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