PubChemLite - Ro-24-0238 (C27H36N2O2)

Structural Information

Molecular Formula

SMILES

CCCCC/C(=C\C=C\C(=O)N[C@H](C)CCCC1=CN=CC=C1)/C2=CC=C(C=C2)OC

InChI

InChI=1S/C27H36N2O2/c1-4-5-6-13-24(25-16-18-26(31-3)19-17-25)14-8-15-27(30)29-22(2)10-7-11-23-12-9-20-28-21-23/h8-9,12,14-22H,4-7,10-11,13H2,1-3H3,(H,29,30)/b15-8+,24-14+/t22-/m1/s1

InChIKey

HLCHRSFXEXAMLU-YDQNRGGDSA-N

Compound name

(2E,4E)-5-(4-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]deca-2,4-dienamide

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]+	421.28496	210.6
[M+Na]+	443.26690	220.8
[M+NH4]+	438.31150	215.3
[M+K]+	459.24084	212.1
[M-H]-	419.27040	213.2
[M+Na-2H]-	441.25235	215.6
[M]+	420.27713	212.5
[M]-	420.27823	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.28496

210.6

[M+Na]+

443.26690

220.8

[M+NH4]+

438.31150

215.3

[M+K]+

459.24084

212.1

[M-H]-

419.27040

213.2

[M+Na-2H]-

441.25235

215.6

[M]+

420.27713

212.5

[M]-

420.27823

212.5

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

Ro-24-0238

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe