PubChemLite - Malyngamide g (C24H38ClNO3)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)/C1=C(CCC(C1=O)C)C)OC

InChI

InChI=1S/C24H38ClNO3/c1-5-6-8-11-21(29-4)12-9-7-10-13-22(27)26-17-20(16-25)23-18(2)14-15-19(3)24(23)28/h7,9,16,19,21H,5-6,8,10-15,17H2,1-4H3,(H,26,27)/b9-7+,20-16-/t19?,21-/m0/s1

InChIKey

QZTCGQDWMBSYHN-JSBUBWFPSA-N

Compound name

(E,7S)-N-[(E)-3-chloro-2-(2,5-dimethyl-6-oxocyclohexen-1-yl)prop-2-enyl]-7-methoxydodec-4-enamide

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]+	424.26131	208.8
[M+Na]+	446.24325	211.0
[M-H]-	422.24675	210.1
[M+NH4]+	441.28785	219.9
[M+K]+	462.21719	204.7
[M+H-H2O]+	406.25129	202.1
[M+HCOO]-	468.25223	220.5
[M+CH3COO]-	482.26788	232.4
[M+Na-2H]-	444.22870	201.6
[M]+	423.25348	213.3
[M]-	423.25458	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.26131

208.8

[M+Na]+

446.24325

211.0

[M-H]-

422.24675

210.1

[M+NH4]+

441.28785

219.9

[M+K]+

462.21719

204.7

[M+H-H2O]+

406.25129

202.1

[M+HCOO]-

468.25223

220.5

[M+CH3COO]-

482.26788

232.4

[M+Na-2H]-

444.22870

201.6

[M]+

423.25348

213.3

[M]-

423.25458

213.3

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

Malyngamide g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe