PubChemLite - Malyngamide c (C24H38ClNO5)

Structural Information

Molecular Formula

SMILES

CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)/[C@@]12[C@@H](O1)[C@H](CCC2=O)O)OC

InChI

InChI=1S/C24H38ClNO5/c1-3-4-5-6-8-11-19(30-2)12-9-7-10-13-22(29)26-17-18(16-25)24-21(28)15-14-20(27)23(24)31-24/h7,9,16,19-20,23,27H,3-6,8,10-15,17H2,1-2H3,(H,26,29)/b9-7+,18-16-/t19-,20-,23-,24+/m0/s1

InChIKey

WXDBUBIFYCCNLE-NSCMQRKRSA-N

Compound name

(E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-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]+	456.25115	208.0
[M+Na]+	478.23309	211.2
[M-H]-	454.23659	209.9
[M+NH4]+	473.27769	213.9
[M+K]+	494.20703	205.7
[M+H-H2O]+	438.24113	202.9
[M+HCOO]-	500.24207	216.0
[M+CH3COO]-	514.25772	233.9
[M+Na-2H]-	476.21854	205.4
[M]+	455.24332	216.7
[M]-	455.24442	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.25115

208.0

[M+Na]+

478.23309

211.2

[M-H]-

454.23659

209.9

[M+NH4]+

473.27769

213.9

[M+K]+

494.20703

205.7

[M+H-H2O]+

438.24113

202.9

[M+HCOO]-

500.24207

216.0

[M+CH3COO]-

514.25772

233.9

[M+Na-2H]-

476.21854

205.4

[M]+

455.24332

216.7

[M]-

455.24442

216.7

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

Malyngamide c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe