PubChemLite - Malyngamide l (C26H42ClNO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H42ClNO4/c1-5-6-7-8-10-13-22(32-4)14-11-9-12-15-25(30)28(3)19-21(18-27)23-16-17-24(29)20(2)26(23)31/h9,11,16,18,20,22,24,29H,5-8,10,12-15,17,19H2,1-4H3/b11-9+,21-18-/t20?,22-,24?/m0/s1

InChIKey

GPOZTCNXXQOJHN-JBGKWSIPSA-N

Compound name

(E,7S)-N-[(E)-3-chloro-2-(4-hydroxy-5-methyl-6-oxocyclohexen-1-yl)prop-2-enyl]-7-methoxy-N-methyltetradec-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]+	468.28752	219.6
[M+Na]+	490.26946	220.6
[M-H]-	466.27296	220.6
[M+NH4]+	485.31406	228.7
[M+K]+	506.24340	215.1
[M+H-H2O]+	450.27750	212.6
[M+HCOO]-	512.27844	229.9
[M+CH3COO]-	526.29409	241.0
[M+Na-2H]-	488.25491	210.4
[M]+	467.27969	225.7
[M]-	467.28079	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.28752

219.6

[M+Na]+

490.26946

220.6

[M-H]-

466.27296

220.6

[M+NH4]+

485.31406

228.7

[M+K]+

506.24340

215.1

[M+H-H2O]+

450.27750

212.6

[M+HCOO]-

512.27844

229.9

[M+CH3COO]-

526.29409

241.0

[M+Na-2H]-

488.25491

210.4

[M]+

467.27969

225.7

[M]-

467.28079

225.7

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

Malyngamide l

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe