PubChemLite - Malyngamide m (C26H40ClNO3)

Structural Information

Molecular Formula

SMILES

CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C/Cl)/C1=CC=CC(=C1O)C)OC

InChI

InChI=1S/C26H40ClNO3/c1-5-6-7-8-10-15-23(31-4)16-11-9-12-18-25(29)28(3)20-22(19-27)24-17-13-14-21(2)26(24)30/h9,11,13-14,17,19,23,30H,5-8,10,12,15-16,18,20H2,1-4H3/b11-9+,22-19-/t23-/m0/s1

InChIKey

ONLRPLDTZJYMBK-MHZFXPHZSA-N

Compound name

(E,7S)-N-[(E)-3-chloro-2-(2-hydroxy-3-methylphenyl)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]+	450.27696	217.5
[M+Na]+	472.25890	219.4
[M-H]-	448.26240	218.9
[M+NH4]+	467.30350	227.3
[M+K]+	488.23284	213.3
[M+H-H2O]+	432.26694	209.9
[M+HCOO]-	494.26788	230.3
[M+CH3COO]-	508.28353	237.7
[M+Na-2H]-	470.24435	210.4
[M]+	449.26913	225.3
[M]-	449.27023	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.27696

217.5

[M+Na]+

472.25890

219.4

[M-H]-

448.26240

218.9

[M+NH4]+

467.30350

227.3

[M+K]+

488.23284

213.3

[M+H-H2O]+

432.26694

209.9

[M+HCOO]-

494.26788

230.3

[M+CH3COO]-

508.28353

237.7

[M+Na-2H]-

470.24435

210.4

[M]+

449.26913

225.3

[M]-

449.27023

225.3

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

Malyngamide m

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe