PubChemLite - Isomalyngamide a1 (C28H43ClN2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H43ClN2O6/c1-5-6-7-8-10-13-24(36-3)14-11-9-12-15-26(33)30(2)20-22(19-29)16-23(32)17-27(34)31-21-25(37-4)18-28(31)35/h9,11,18-19,24H,5-8,10,12-17,20-21H2,1-4H3/b11-9+,22-19-/t24-/m0/s1

InChIKey

URNPMZZHBBKTSD-KLIDDKABSA-N

Compound name

(E,7S)-N-[(2Z)-2-(chloromethylidene)-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-4,6-dioxohexyl]-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]+	539.28822	235.3
[M+Na]+	561.27016	235.5
[M-H]-	537.27366	234.6
[M+NH4]+	556.31476	246.5
[M+K]+	577.24410	231.4
[M+H-H2O]+	521.27820	227.3
[M+HCOO]-	583.27914	239.2
[M+CH3COO]-	597.29479	252.9
[M+Na-2H]-	559.25561	223.9
[M]+	538.28039	234.5
[M]-	538.28149	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.28822

235.3

[M+Na]+

561.27016

235.5

[M-H]-

537.27366

234.6

[M+NH4]+

556.31476

246.5

[M+K]+

577.24410

231.4

[M+H-H2O]+

521.27820

227.3

[M+HCOO]-

583.27914

239.2

[M+CH3COO]-

597.29479

252.9

[M+Na-2H]-

559.25561

223.9

[M]+

538.28039

234.5

[M]-

538.28149

234.5

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

Isomalyngamide a1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe