PubChemLite - Sm-6586 (C26H27N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C3=NC(=NO3)CN(C)CC4=CC=CC=C4

InChI

InChI=1S/C26H27N5O5/c1-16-22(25-28-21(29-36-25)15-30(3)14-18-9-6-5-7-10-18)24(23(17(2)27-16)26(32)35-4)19-11-8-12-20(13-19)31(33)34/h5-13,24,27H,14-15H2,1-4H3

InChIKey

HHVCXSOKQHQGFB-UHFFFAOYSA-N

Compound name

methyl 5-[3-[[benzyl(methyl)amino]methyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

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]+	490.20851	216.8
[M+Na]+	512.19045	230.7
[M+NH4]+	507.23505	220.6
[M+K]+	528.16439	229.6
[M-H]-	488.19395	224.9
[M+Na-2H]-	510.17590	223.9
[M]+	489.20068	220.8
[M]-	489.20178	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.20851

216.8

[M+Na]+

512.19045

230.7

[M+NH4]+

507.23505

220.6

[M+K]+

528.16439

229.6

[M-H]-

488.19395

224.9

[M+Na-2H]-

510.17590

223.9

[M]+

489.20068

220.8

[M]-

489.20178

220.8

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

Sm-6586

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe