PubChemLite - Malyngamide f acetate (C26H40ClNO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(C/C=C/CCC(=O)NC/C(=C/Cl)/C1=CCC[C@H](C1=O)OC(=O)C)OC

InChI

InChI=1S/C26H40ClNO5/c1-4-5-6-7-9-13-22(32-3)14-10-8-11-17-25(30)28-19-21(18-27)23-15-12-16-24(26(23)31)33-20(2)29/h8,10,15,18,22,24H,4-7,9,11-14,16-17,19H2,1-3H3,(H,28,30)/b10-8+,21-18-/t22?,24-/m1/s1

InChIKey

GNKNIPRNBZCJGO-TVJPFUESSA-N

Compound name

[(1R)-3-[(E)-1-chloro-3-[[(E)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate

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]+	482.26678	221.2
[M+Na]+	504.24872	221.5
[M-H]-	480.25222	221.9
[M+NH4]+	499.29332	229.3
[M+K]+	520.22266	216.0
[M+H-H2O]+	464.25676	213.8
[M+HCOO]-	526.25770	232.0
[M+CH3COO]-	540.27335	240.4
[M+Na-2H]-	502.23417	213.0
[M]+	481.25895	227.6
[M]-	481.26005	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.26678

221.2

[M+Na]+

504.24872

221.5

[M-H]-

480.25222

221.9

[M+NH4]+

499.29332

229.3

[M+K]+

520.22266

216.0

[M+H-H2O]+

464.25676

213.8

[M+HCOO]-

526.25770

232.0

[M+CH3COO]-

540.27335

240.4

[M+Na-2H]-

502.23417

213.0

[M]+

481.25895

227.6

[M]-

481.26005

227.6

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

Malyngamide f acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe