PubChemLite - Isomalyngamide b (C28H45ClN2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C\Cl)/C/C(=C\C(=O)N1C[C@@H](CC1=O)O)/OC)OC

InChI

InChI=1S/C28H45ClN2O6/c1-5-6-7-8-10-13-24(36-3)14-11-9-12-15-26(33)30(2)20-22(19-29)16-25(37-4)18-28(35)31-21-23(32)17-27(31)34/h9,11,18-19,23-24,32H,5-8,10,12-17,20-21H2,1-4H3/b11-9+,22-19-,25-18+/t23-,24+/m1/s1

InChIKey

LCTQNEJUQPJWPJ-SNIFNUAYSA-N

Compound name

(E,7S)-N-[(E,2Z)-2-(chloromethylidene)-6-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-4-methoxy-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]+	541.30391	236.5
[M+Na]+	563.28585	235.4
[M-H]-	539.28935	236.5
[M+NH4]+	558.33045	246.4
[M+K]+	579.25979	230.9
[M+H-H2O]+	523.29389	229.0
[M+HCOO]-	585.29483	240.0
[M+CH3COO]-	599.31048	250.5
[M+Na-2H]-	561.27130	223.9
[M]+	540.29608	235.1
[M]-	540.29718	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.30391

236.5

[M+Na]+

563.28585

235.4

[M-H]-

539.28935

236.5

[M+NH4]+

558.33045

246.4

[M+K]+

579.25979

230.9

[M+H-H2O]+

523.29389

229.0

[M+HCOO]-

585.29483

240.0

[M+CH3COO]-

599.31048

250.5

[M+Na-2H]-

561.27130

223.9

[M]+

540.29608

235.1

[M]-

540.29718

235.1

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

Isomalyngamide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe