PubChemLite - 8-o-acetyl-8-epi-malyngamide c (C26H40ClNO6)

Structural Information

Molecular Formula

SMILES

CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)/[C@@]12[C@@H](O1)[C@@H](CCC2=O)OC(=O)C)OC

InChI

InChI=1S/C26H40ClNO6/c1-4-5-6-7-9-12-21(32-3)13-10-8-11-14-24(31)28-18-20(17-27)26-23(30)16-15-22(25(26)34-26)33-19(2)29/h8,10,17,21-22,25H,4-7,9,11-16,18H2,1-3H3,(H,28,31)/b10-8+,20-17-/t21-,22+,25-,26+/m0/s1

InChIKey

UADSYHULFVDMCJ-HAXZSZBCSA-N

Compound name

[(1S,2R,6S)-6-[(Z)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-2-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]+	498.26171	218.5
[M+Na]+	520.24365	221.2
[M-H]-	496.24715	221.4
[M+NH4]+	515.28825	223.3
[M+K]+	536.21759	216.6
[M+H-H2O]+	480.25169	213.2
[M+HCOO]-	542.25263	226.7
[M+CH3COO]-	556.26828	243.1
[M+Na-2H]-	518.22910	214.5
[M]+	497.25388	229.8
[M]-	497.25498	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.26171

218.5

[M+Na]+

520.24365

221.2

[M-H]-

496.24715

221.4

[M+NH4]+

515.28825

223.3

[M+K]+

536.21759

216.6

[M+H-H2O]+

480.25169

213.2

[M+HCOO]-

542.25263

226.7

[M+CH3COO]-

556.26828

243.1

[M+Na-2H]-

518.22910

214.5

[M]+

497.25388

229.8

[M]-

497.25498

229.8

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

8-o-acetyl-8-epi-malyngamide c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe