PubChemLite - Sudapyridine (C34H33ClN2O2)

Structural Information

Molecular Formula

SMILES

CN(C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@H](C3=CC=CC=C3)C4=C(N=CC(=C4)C5=CC=C(C=C5)Cl)OC)O

InChI

InChI=1S/C34H33ClN2O2/c1-37(2)21-20-34(38,31-15-9-13-25-10-7-8-14-29(25)31)32(26-11-5-4-6-12-26)30-22-27(23-36-33(30)39-3)24-16-18-28(35)19-17-24/h4-19,22-23,32,38H,20-21H2,1-3H3/t32-,34-/m1/s1

InChIKey

MMUCHWPQRGEHDV-ZFEZZJPFSA-N

Compound name

(1R,2S)-1-[5-(4-chlorophenyl)-2-methoxypyridin-3-yl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol

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]+	537.23038	234.6
[M+Na]+	559.21232	238.5
[M-H]-	535.21582	244.9
[M+NH4]+	554.25692	238.5
[M+K]+	575.18626	230.8
[M+H-H2O]+	519.22036	221.1
[M+HCOO]-	581.22130	245.3
[M+CH3COO]-	595.23695	240.0
[M+Na-2H]-	557.19777	235.7
[M]+	536.22255	238.1
[M]-	536.22365	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.23038

234.6

[M+Na]+

559.21232

238.5

[M-H]-

535.21582

244.9

[M+NH4]+

554.25692

238.5

[M+K]+

575.18626

230.8

[M+H-H2O]+

519.22036

221.1

[M+HCOO]-

581.22130

245.3

[M+CH3COO]-

595.23695

240.0

[M+Na-2H]-

557.19777

235.7

[M]+

536.22255

238.1

[M]-

536.22365

238.1

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

Sudapyridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe