PubChemLite - Nssc 613012 (C31H56N2O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC1CCC(C(=O)NC1)NC(=O)C(C(C(C(/C=C/C(C)C)O)O)O)OC

InChI

InChI=1S/C31H56N2O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(35)41-23-18-19-24(30(38)32-21-23)33-31(39)29(40-4)28(37)27(36)25(34)20-17-22(2)3/h17,20,22-25,27-29,34,36-37H,5-16,18-19,21H2,1-4H3,(H,32,38)(H,33,39)/b20-17+

InChIKey

NKASPYGDXVCCTA-LVZFUZTISA-N

Compound name

[7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate

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]+	585.41098	245.2
[M+Na]+	607.39292	252.2
[M-H]-	583.39642	245.6
[M+NH4]+	602.43752	249.5
[M+K]+	623.36686	249.3
[M+H-H2O]+	567.40096	245.6
[M+HCOO]-	629.40190	240.3
[M+CH3COO]-	643.41755	253.3
[M+Na-2H]-	605.37837	232.7
[M]+	584.40315	239.6
[M]-	584.40425	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.41098

245.2

[M+Na]+

607.39292

252.2

[M-H]-

583.39642

245.6

[M+NH4]+

602.43752

249.5

[M+K]+

623.36686

249.3

[M+H-H2O]+

567.40096

245.6

[M+HCOO]-

629.40190

240.3

[M+CH3COO]-

643.41755

253.3

[M+Na-2H]-

605.37837

232.7

[M]+

584.40315

239.6

[M]-

584.40425

239.6

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

Nssc 613012

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe