PubChemLite - Arvanil (C28H41NO3)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC1=CC(=C(C=C1)O)OC

InChI

InChI=1S/C28H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,13-14,16-17,21-23,30H,3-6,9,12,15,18-20,24H2,1-2H3,(H,29,31)/b8-7-,11-10-,14-13-,17-16-

InChIKey

QVLMCRFQGHWOPM-ZKWNWVNESA-N

Compound name

(5Z,8Z,11Z,14Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]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]+	440.31593	216.8
[M+Na]+	462.29787	217.9
[M-H]-	438.30137	216.2
[M+NH4]+	457.34247	225.5
[M+K]+	478.27181	209.7
[M+H-H2O]+	422.30591	207.8
[M+HCOO]-	484.30685	235.1
[M+CH3COO]-	498.32250	232.6
[M+Na-2H]-	460.28332	212.3
[M]+	439.30810	221.4
[M]-	439.30920	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.31593

216.8

[M+Na]+

462.29787

217.9

[M-H]-

438.30137

216.2

[M+NH4]+

457.34247

225.5

[M+K]+

478.27181

209.7

[M+H-H2O]+

422.30591

207.8

[M+HCOO]-

484.30685

235.1

[M+CH3COO]-

498.32250

232.6

[M+Na-2H]-

460.28332

212.3

[M]+

439.30810

221.4

[M]-

439.30920

221.4

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

Arvanil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe