PubChemLite - Chembl123120 (C27H47NO2)

Structural Information

Molecular Formula

SMILES

CCCCCCC(C)(C)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO

InChI

InChI=1S/C27H47NO2/c1-5-6-7-19-22-27(3,4)23-20-17-15-13-11-9-8-10-12-14-16-18-21-26(30)28-25(2)24-29/h8-9,12-15,20,23,25,29H,5-7,10-11,16-19,21-22,24H2,1-4H3,(H,28,30)/b9-8-,14-12-,15-13-,23-20-/t25-/m1/s1

InChIKey

ITLCTBDDFRBMKO-ACKVAEFOSA-N

Compound name

(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]-16,16-dimethyldocosa-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]+	418.36798	217.1
[M+Na]+	440.34992	216.2
[M-H]-	416.35342	212.7
[M+NH4]+	435.39452	216.6
[M+K]+	456.32386	209.0
[M+H-H2O]+	400.35796	209.8
[M+HCOO]-	462.35890	225.6
[M+CH3COO]-	476.37455	230.6
[M+Na-2H]-	438.33537	211.5
[M]+	417.36015	220.8
[M]-	417.36125	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.36798

217.1

[M+Na]+

440.34992

216.2

[M-H]-

416.35342

212.7

[M+NH4]+

435.39452

216.6

[M+K]+

456.32386

209.0

[M+H-H2O]+

400.35796

209.8

[M+HCOO]-

462.35890

225.6

[M+CH3COO]-

476.37455

230.6

[M+Na-2H]-

438.33537

211.5

[M]+

417.36015

220.8

[M]-

417.36125

220.8

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

Chembl123120

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe