PubChemLite - Malyngamide u (C23H39NO5)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](C/C=C/CCC(=O)NC[C@H]([C@@H]1[C@H](CC=C(C1=O)C)O)OC)OC

InChI

InChI=1S/C23H39NO5/c1-5-6-8-11-18(28-3)12-9-7-10-13-21(26)24-16-20(29-4)22-19(25)15-14-17(2)23(22)27/h7,9,14,18-20,22,25H,5-6,8,10-13,15-16H2,1-4H3,(H,24,26)/b9-7+/t18-,19-,20+,22-/m0/s1

InChIKey

CERISUFCIISKED-GHCVQRJKSA-N

Compound name

(E,7S)-N-[(2S)-2-[(1S,6S)-6-hydroxy-3-methyl-2-oxocyclohex-3-en-1-yl]-2-methoxyethyl]-7-methoxydodec-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]+	410.29012	204.8
[M+Na]+	432.27206	205.4
[M-H]-	408.27556	204.7
[M+NH4]+	427.31666	214.5
[M+K]+	448.24600	202.6
[M+H-H2O]+	392.28010	196.9
[M+HCOO]-	454.28104	219.9
[M+CH3COO]-	468.29669	229.2
[M+Na-2H]-	430.25751	198.3
[M]+	409.28229	208.5
[M]-	409.28339	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.29012

204.8

[M+Na]+

432.27206

205.4

[M-H]-

408.27556

204.7

[M+NH4]+

427.31666

214.5

[M+K]+

448.24600

202.6

[M+H-H2O]+

392.28010

196.9

[M+HCOO]-

454.28104

219.9

[M+CH3COO]-

468.29669

229.2

[M+Na-2H]-

430.25751

198.3

[M]+

409.28229

208.5

[M]-

409.28339

208.5

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

Malyngamide u

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe