PubChemLite - Chembl456817 (C30H45NO3)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCC1=CC(=C(C=C1)O)O

InChI

InChI=1S/C30H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(34)31-25-24-27-22-23-28(32)29(33)26-27/h6-7,9-10,12-13,15-16,22-23,26,32-33H,2-5,8,11,14,17-21,24-25H2,1H3,(H,31,34)/b7-6-,10-9-,13-12-,16-15-

InChIKey

UOCRCGASDRJYPD-DOFZRALJSA-N

Compound name

(7Z,10Z,13Z,16Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docosa-7,10,13,16-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]+	468.34722	225.2
[M+Na]+	490.32916	224.9
[M-H]-	466.33266	222.8
[M+NH4]+	485.37376	231.9
[M+K]+	506.30310	215.5
[M+H-H2O]+	450.33720	216.0
[M+HCOO]-	512.33814	241.3
[M+CH3COO]-	526.35379	236.2
[M+Na-2H]-	488.31461	219.2
[M]+	467.33939	228.6
[M]-	467.34049	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.34722

225.2

[M+Na]+

490.32916

224.9

[M-H]-

466.33266

222.8

[M+NH4]+

485.37376

231.9

[M+K]+

506.30310

215.5

[M+H-H2O]+

450.33720

216.0

[M+HCOO]-

512.33814

241.3

[M+CH3COO]-

526.35379

236.2

[M+Na-2H]-

488.31461

219.2

[M]+

467.33939

228.6

[M]-

467.34049

228.6

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

Chembl456817

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe