PubChemLite - 1-[4-[(2r,5r)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)-1-pyrrolidinyl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine (C33H25Cl2F5N4O4)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](N([C@H]1C2=CC(=C(C=C2F)Cl)[N+](=O)[O-])C3=CC(=C(C(=C3)F)N4CCC(CC4)C5=CC=C(C=C5)F)F)C6=CC(=C(C=C6F)Cl)[N+](=O)[O-]

InChI

InChI=1S/C33H25Cl2F5N4O4/c34-23-15-25(37)21(13-31(23)43(45)46)29-5-6-30(22-14-32(44(47)48)24(35)16-26(22)38)42(29)20-11-27(39)33(28(40)12-20)41-9-7-18(8-10-41)17-1-3-19(36)4-2-17/h1-4,11-16,18,29-30H,5-10H2/t29-,30-/m1/s1

InChIKey

YWCSLDTWFXGGDT-LOYHVIPDSA-N

Compound name

1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine

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]+	707.12458	235.2
[M+Na]+	729.10652	245.4
[M+NH4]+	724.15112	237.1
[M+K]+	745.08046	242.9
[M-H]-	705.11002	238.9
[M+Na-2H]-	727.09197	238.8
[M]+	706.11675	237.7
[M]-	706.11785	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

707.12458

235.2

[M+Na]+

729.10652

245.4

[M+NH4]+

724.15112

237.1

[M+K]+

745.08046

242.9

[M-H]-

705.11002

238.9

[M+Na-2H]-

727.09197

238.8

[M]+

706.11675

237.7

[M]-

706.11785

237.7

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

1-[4-[(2r,5r)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)-1-pyrrolidinyl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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