PubChemLite - Isomalyngamide a (C29H45ClN2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C\Cl)/C/C(=C\C(=O)N1CC(=CC1=O)OC)/OC)OC

InChI

InChI=1S/C29H45ClN2O6/c1-6-7-8-9-11-14-24(36-3)15-12-10-13-16-27(33)31(2)21-23(20-30)17-25(37-4)18-28(34)32-22-26(38-5)19-29(32)35/h10,12,18-20,24H,6-9,11,13-17,21-22H2,1-5H3/b12-10+,23-20-,25-18+/t24-/m0/s1

InChIKey

MCGPGUSLTPAGCR-DINDZMPHSA-N

Compound name

(E,7S)-N-[(E,2Z)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-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]+	553.30391	240.0
[M+Na]+	575.28585	252.1
[M-H]-	551.28935	238.4
[M+NH4]+	570.33045	250.5
[M+K]+	591.25979	235.6
[M+H-H2O]+	535.29389	231.9
[M+HCOO]-	597.29483	242.9
[M+CH3COO]-	611.31048	255.1
[M+Na-2H]-	573.27130	228.1
[M]+	552.29608	238.3
[M]-	552.29718	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.30391

240.0

[M+Na]+

575.28585

252.1

[M-H]-

551.28935

238.4

[M+NH4]+

570.33045

250.5

[M+K]+

591.25979

235.6

[M+H-H2O]+

535.29389

231.9

[M+HCOO]-

597.29483

242.9

[M+CH3COO]-

611.31048

255.1

[M+Na-2H]-

573.27130

228.1

[M]+

552.29608

238.3

[M]-

552.29718

238.3

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

Isomalyngamide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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