PubChemLite - Malyngamide t (C25H38ClNO5)

Structural Information

Molecular Formula

SMILES

CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)/CC1=CC(=CC(=O)O1)OC)OC

InChI

InChI=1S/C25H38ClNO5/c1-4-5-6-7-9-12-21(30-2)13-10-8-11-14-24(28)27-19-20(18-26)15-23-16-22(31-3)17-25(29)32-23/h8,10,16-18,21H,4-7,9,11-15,19H2,1-3H3,(H,27,28)/b10-8+,20-18+/t21-/m0/s1

InChIKey

ABBPFXQJIWUCKF-CXRCMLCDSA-N

Compound name

(E,7S)-N-[(E)-3-chloro-2-[(4-methoxy-6-oxopyran-2-yl)methyl]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]+	468.25115	219.4
[M+Na]+	490.23309	222.0
[M-H]-	466.23659	221.6
[M+NH4]+	485.27769	227.1
[M+K]+	506.20703	217.2
[M+H-H2O]+	450.24113	211.3
[M+HCOO]-	512.24207	233.2
[M+CH3COO]-	526.25772	237.5
[M+Na-2H]-	488.21854	215.1
[M]+	467.24332	230.2
[M]-	467.24442	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.25115

219.4

[M+Na]+

490.23309

222.0

[M-H]-

466.23659

221.6

[M+NH4]+

485.27769

227.1

[M+K]+

506.20703

217.2

[M+H-H2O]+

450.24113

211.3

[M+HCOO]-

512.24207

233.2

[M+CH3COO]-

526.25772

237.5

[M+Na-2H]-

488.21854

215.1

[M]+

467.24332

230.2

[M]-

467.24442

230.2

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

Malyngamide t

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe