PubChemLite - Malyngamide e (C31H55NO6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(C)CC(C/C=C/CCC(=O)NC(COC)C(C1=CC(C(C(C1=O)(C)C)O)C)O)OC

InChI

InChI=1S/C31H55NO6/c1-8-9-10-11-13-16-22(2)19-24(38-7)17-14-12-15-18-27(33)32-26(21-37-6)28(34)25-20-23(3)29(35)31(4,5)30(25)36/h12,14,20,22-24,26,28-29,34-35H,8-11,13,15-19,21H2,1-7H3,(H,32,33)/b14-12+

InChIKey

NSVICYIIAALIHO-WYMLVPIESA-N

Compound name

(E)-N-[1-hydroxy-1-(4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl)-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-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]+	538.41023	237.9
[M+Na]+	560.39217	244.6
[M-H]-	536.39567	234.5
[M+NH4]+	555.43677	241.5
[M+K]+	576.36611	233.3
[M+H-H2O]+	520.40021	231.2
[M+HCOO]-	582.40115	238.8
[M+CH3COO]-	596.41680	254.7
[M+Na-2H]-	558.37762	226.2
[M]+	537.40240	232.8
[M]-	537.40350	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.41023

237.9

[M+Na]+

560.39217

244.6

[M-H]-

536.39567

234.5

[M+NH4]+

555.43677

241.5

[M+K]+

576.36611

233.3

[M+H-H2O]+

520.40021

231.2

[M+HCOO]-

582.40115

238.8

[M+CH3COO]-

596.41680

254.7

[M+Na-2H]-

558.37762

226.2

[M]+

537.40240

232.8

[M]-

537.40350

232.8

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

Malyngamide e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe