PubChemLite - 313998-81-1 (C27H39NO2)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC1=C(C=C(C=C1)O)C

InChI

InChI=1S/C27H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)28-26-22-21-25(29)23-24(26)2/h7-8,10-11,13-14,16-17,21-23,29H,3-6,9,12,15,18-20H2,1-2H3,(H,28,30)/b8-7-,11-10-,14-13-,17-16-

InChIKey

WUZWFRWVRHLXHZ-ZKWNWVNESA-N

Compound name

(5Z,8Z,11Z,14Z)-N-(4-hydroxy-2-methylphenyl)icosa-5,8,11,14-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]+	410.30535	211.2
[M+Na]+	432.28729	219.4
[M+NH4]+	427.33189	214.8
[M+K]+	448.26123	209.5
[M-H]-	408.29079	211.2
[M+Na-2H]-	430.27274	212.0
[M]+	409.29752	211.9
[M]-	409.29862	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.30535

211.2

[M+Na]+

432.28729

219.4

[M+NH4]+

427.33189

214.8

[M+K]+

448.26123

209.5

[M-H]-

408.29079

211.2

[M+Na-2H]-

430.27274

212.0

[M]+

409.29752

211.9

[M]-

409.29862

211.9

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

313998-81-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe