Kimbeamide a (C17H23Cl2NO)

Structural Information

Molecular Formula

SMILES

C[C@@H](/C=C\CC/C=C/Cl)NC(=O)/C=C/C=C/C/C(=C/Cl)/C

InChI

InChI=1S/C17H23Cl2NO/c1-15(14-19)10-6-5-8-12-17(21)20-16(2)11-7-3-4-9-13-18/h5-9,11-14,16H,3-4,10H2,1-2H3,(H,20,21)/b6-5+,11-7-,12-8+,13-9+,15-14+/t16-/m0/s1

InChIKey

VOWNHWSVEUWZQX-HUVZLFSQSA-N

Compound name

(2E,4E,7E)-8-chloro-N-[(2S,3Z,7E)-8-chloroocta-3,7-dien-2-yl]-7-methylocta-2,4,7-trienamide

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]+	328.122936	182.0
[M+Na]+	350.104878	186.6
[M-H]-	326.108384	180.3
[M+NH4]+	345.149483	197.2
[M+K]+	366.078818	177.7
[M+H-H2O]+	310.112920	177.7
[M+HCOO]-	372.113861	192.4
[M+CH3COO]-	386.129511	208.3
[M+Na-2H]-	348.090326	178.6
[M]+	327.11511142	184.4
[M]-	327.11620858	184.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

328.122936

182.0

[M+Na]+

350.104878

186.6

[M-H]-

326.108384

180.3

[M+NH4]+

345.149483

197.2

[M+K]+

366.078818

177.7

[M+H-H2O]+

310.112920

177.7

[M+HCOO]-

372.113861

192.4

[M+CH3COO]-

386.129511

208.3

[M+Na-2H]-

348.090326

178.6

[M]+

327.11511142

184.4

[M]-

327.11620858

184.4

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

Kimbeamide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe