PubChemLite - 15s-hete-va (C28H41NO4)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCC1=CC(=C(C=C1)O)OC)O

InChI

InChI=1S/C28H41NO4/c1-3-4-14-17-25(30)18-15-12-10-8-6-5-7-9-11-13-16-19-28(32)29-23-24-20-21-26(31)27(22-24)33-2/h5-6,9-12,15,18,20-22,25,30-31H,3-4,7-8,13-14,16-17,19,23H2,1-2H3,(H,29,32)/b6-5-,11-9-,12-10-,18-15+/t25-/m0/s1

InChIKey

FVHRURKHBODGGV-CJMXYLNRSA-N

Compound name

(5Z,8Z,11Z,13E,15S)-15-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]icosa-5,8,11,13-tetraenamide

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]+	456.31084	220.2
[M+Na]+	478.29278	220.4
[M-H]-	454.29628	218.3
[M+NH4]+	473.33738	227.3
[M+K]+	494.26672	212.7
[M+H-H2O]+	438.30082	211.3
[M+HCOO]-	500.30176	236.2
[M+CH3COO]-	514.31741	233.1
[M+Na-2H]-	476.27823	214.1
[M]+	455.30301	223.7
[M]-	455.30411	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.31084

220.2

[M+Na]+

478.29278

220.4

[M-H]-

454.29628

218.3

[M+NH4]+

473.33738

227.3

[M+K]+

494.26672

212.7

[M+H-H2O]+

438.30082

211.3

[M+HCOO]-

500.30176

236.2

[M+CH3COO]-

514.31741

233.1

[M+Na-2H]-

476.27823

214.1

[M]+

455.30301

223.7

[M]-

455.30411

223.7

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

15s-hete-va

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe