PubChemLite - 102336-18-5 (C39H51Cl2N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC(C)CN(C)CCCC(C#N)(C2=CC(=C(C=C2)OC)OC)C(C)C)C3=C(C(=CC=C3)Cl)Cl)C(=O)OCC(C)C

InChI

InChI=1S/C39H51Cl2N3O6/c1-23(2)21-49-37(45)33-26(6)43-27(7)34(35(33)29-13-11-14-30(40)36(29)41)38(46)50-25(5)20-44(8)18-12-17-39(22-42,24(3)4)28-15-16-31(47-9)32(19-28)48-10/h11,13-16,19,23-25,35,43H,12,17-18,20-21H2,1-10H3

InChIKey

IVYPUXPFSFSTSN-UHFFFAOYSA-N

Compound name

5-O-[1-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]propan-2-yl] 3-O-(2-methylpropyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-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]+	728.32278	266.4
[M+Na]+	750.30472	270.1
[M-H]-	726.30822	271.0
[M+NH4]+	745.34932	264.1
[M+K]+	766.27866	265.7
[M+H-H2O]+	710.31276	251.3
[M+HCOO]-	772.31370	265.6
[M+CH3COO]-	786.32935	290.2
[M+Na-2H]-	748.29017	254.8
[M]+	727.31495	273.2
[M]-	727.31605	273.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

728.32278

266.4

[M+Na]+

750.30472

270.1

[M-H]-

726.30822

271.0

[M+NH4]+

745.34932

264.1

[M+K]+

766.27866

265.7

[M+H-H2O]+

710.31276

251.3

[M+HCOO]-

772.31370

265.6

[M+CH3COO]-

786.32935

290.2

[M+Na-2H]-

748.29017

254.8

[M]+

727.31495

273.2

[M]-

727.31605

273.2

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

102336-18-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe