PubChemLite - Nsc646257 (C24H32N2O8)

Structural Information

Molecular Formula

SMILES

CCCCOC(=O)CNC(=O)OC/C=C/C#CC#C/C=C/COC(=O)NCC(=O)OCCCC

InChI

InChI=1S/C24H32N2O8/c1-3-5-15-31-21(27)19-25-23(29)33-17-13-11-9-7-8-10-12-14-18-34-24(30)26-20-22(28)32-16-6-4-2/h11-14H,3-6,15-20H2,1-2H3,(H,25,29)(H,26,30)/b13-11+,14-12+

InChIKey

NYIVGZALFOUTHT-PHEQNACWSA-N

Compound name

butyl 2-[[(2E,8E)-10-[(2-butoxy-2-oxoethyl)carbamoyloxy]deca-2,8-dien-4,6-diynoxy]carbonylamino]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]+	477.22313	265.9
[M+Na]+	499.20507	273.1
[M-H]-	475.20857	267.8
[M+NH4]+	494.24967	271.2
[M+K]+	515.17901	268.7
[M+H-H2O]+	459.21311	188.2
[M+HCOO]-	521.21405	270.5
[M+CH3COO]-	535.22970	242.4
[M+Na-2H]-	497.19052	198.5
[M]+	476.21530	263.4
[M]-	476.21640	263.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.22313

265.9

[M+Na]+

499.20507

273.1

[M-H]-

475.20857

267.8

[M+NH4]+

494.24967

271.2

[M+K]+

515.17901

268.7

[M+H-H2O]+

459.21311

188.2

[M+HCOO]-

521.21405

270.5

[M+CH3COO]-

535.22970

242.4

[M+Na-2H]-

497.19052

198.5

[M]+

476.21530

263.4

[M]-

476.21640

263.4

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

Nsc646257

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe