PubChemLite - Deoxy-malyngamide c (C24H38ClNO4)

Structural Information

Molecular Formula

SMILES

CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)/C1=C[C@H](CCC1=O)O)OC

InChI

InChI=1S/C24H38ClNO4/c1-3-4-5-6-8-11-21(30-2)12-9-7-10-13-24(29)26-18-19(17-25)22-16-20(27)14-15-23(22)28/h7,9,16-17,20-21,27H,3-6,8,10-15,18H2,1-2H3,(H,26,29)/b9-7+,19-17-/t20-,21-/m0/s1

InChIKey

YOJMGEDZKFQKKL-FZLMFBQKSA-N

Compound name

(E,7S)-N-[(E)-3-chloro-2-[(3S)-3-hydroxy-6-oxocyclohexen-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]+	440.25621	211.8
[M+Na]+	462.23815	212.5
[M-H]-	438.24165	211.4
[M+NH4]+	457.28275	221.1
[M+K]+	478.21209	206.0
[M+H-H2O]+	422.24619	204.9
[M+HCOO]-	484.24713	222.3
[M+CH3COO]-	498.26278	230.8
[M+Na-2H]-	460.22360	204.9
[M]+	439.24838	215.5
[M]-	439.24948	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.25621

211.8

[M+Na]+

462.23815

212.5

[M-H]-

438.24165

211.4

[M+NH4]+

457.28275

221.1

[M+K]+

478.21209

206.0

[M+H-H2O]+

422.24619

204.9

[M+HCOO]-

484.24713

222.3

[M+CH3COO]-

498.26278

230.8

[M+Na-2H]-

460.22360

204.9

[M]+

439.24838

215.5

[M]-

439.24948

215.5

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

Deoxy-malyngamide c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe