PubChemLite - Nsc657656 (C39H47N3O8)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)C(=O)CC2=C(C=C(C(=N2)CC(=O)C(=O)NC3=C(C=CC=C3C(C)C)C(C)C)C(=O)OC)C(=O)OC

InChI

InChI=1S/C39H47N3O8/c1-20(2)24-13-11-14-25(21(3)4)34(24)41-36(45)32(43)18-30-28(38(47)49-9)17-29(39(48)50-10)31(40-30)19-33(44)37(46)42-35-26(22(5)6)15-12-16-27(35)23(7)8/h11-17,20-23H,18-19H2,1-10H3,(H,41,45)(H,42,46)

InChIKey

BTDFVLPQUPBPCJ-UHFFFAOYSA-N

Compound name

dimethyl 2,6-bis[3-[2,6-di(propan-2-yl)anilino]-2,3-dioxopropyl]pyridine-3,5-dicarboxylate

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]+	686.34358	261.7
[M+Na]+	708.32552	259.9
[M-H]-	684.32902	268.6
[M+NH4]+	703.37012	257.8
[M+K]+	724.29946	261.4
[M+H-H2O]+	668.33356	250.6
[M+HCOO]-	730.33450	272.2
[M+CH3COO]-	744.35015	290.7
[M+Na-2H]-	706.31097	247.5
[M]+	685.33575	269.4
[M]-	685.33685	269.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

686.34358

261.7

[M+Na]+

708.32552

259.9

[M-H]-

684.32902

268.6

[M+NH4]+

703.37012

257.8

[M+K]+

724.29946

261.4

[M+H-H2O]+

668.33356

250.6

[M+HCOO]-

730.33450

272.2

[M+CH3COO]-

744.35015

290.7

[M+Na-2H]-

706.31097

247.5

[M]+

685.33575

269.4

[M]-

685.33685

269.4

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

Nsc657656

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe