(rel)-ar234960 (C27H30FN5O5S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)[N+](=O)[O-])S(=O)(=O)N2C[C@H]([C@@H](C2)C3=CC(=CC=C3)F)CN4CCN(CC4)C5=CC=CC=N5

InChI

InChI=1S/C27H30FN5O5S/c1-38-25-16-23(33(34)35)8-9-26(25)39(36,37)32-18-21(24(19-32)20-5-4-6-22(28)15-20)17-30-11-13-31(14-12-30)27-7-2-3-10-29-27/h2-10,15-16,21,24H,11-14,17-19H2,1H3/t21-,24+/m1/s1

InChIKey

TUSCHIFEASZBBF-QPPBQGQZSA-N

Compound name

1-[[(3R,4R)-4-(3-fluorophenyl)-1-(2-methoxy-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methyl]-4-pyridin-2-ylpiperazine

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]+	556.202476	229.5
[M+Na]+	578.184418	231.2
[M-H]-	554.187924	237.8
[M+NH4]+	573.229023	228.2
[M+K]+	594.158358	220.3
[M+H-H2O]+	538.192460	219.7
[M+HCOO]-	600.193401	235.5
[M+CH3COO]-	614.209051	240.7
[M+Na-2H]-	576.169866	228.6
[M]+	555.19465142	224.0
[M]-	555.19574858	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.202476

229.5

[M+Na]+

578.184418

231.2

[M-H]-

554.187924

237.8

[M+NH4]+

573.229023

228.2

[M+K]+

594.158358

220.3

[M+H-H2O]+

538.192460

219.7

[M+HCOO]-

600.193401

235.5

[M+CH3COO]-

614.209051

240.7

[M+Na-2H]-

576.169866

228.6

[M]+

555.19465142

224.0

[M]-

555.19574858

224.0

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

(rel)-ar234960

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe