PubChemLite - Schembl2963081 (C28H27F3N6O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(N1NC(=O)C2=NC=CN=C2)C3=CC=CC=C3)CN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F

InChI

InChI=1S/C28H27F3N6O/c1-20-22(19-35-12-14-36(15-13-35)24-9-5-8-23(17-24)28(29,30)31)16-26(21-6-3-2-4-7-21)37(20)34-27(38)25-18-32-10-11-33-25/h2-11,16-18H,12-15,19H2,1H3,(H,34,38)

InChIKey

VROLXKMDQQZMIO-UHFFFAOYSA-N

Compound name

N-[2-methyl-5-phenyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-1-yl]pyrazine-2-carboxamide

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]+	521.22713	225.9
[M+Na]+	543.20907	230.7
[M-H]-	519.21257	230.7
[M+NH4]+	538.25367	225.0
[M+K]+	559.18301	220.8
[M+H-H2O]+	503.21711	208.2
[M+HCOO]-	565.21805	233.9
[M+CH3COO]-	579.23370	229.5
[M+Na-2H]-	541.19452	223.0
[M]+	520.21930	218.5
[M]-	520.22040	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.22713

225.9

[M+Na]+

543.20907

230.7

[M-H]-

519.21257

230.7

[M+NH4]+

538.25367

225.0

[M+K]+

559.18301

220.8

[M+H-H2O]+

503.21711

208.2

[M+HCOO]-

565.21805

233.9

[M+CH3COO]-

579.23370

229.5

[M+Na-2H]-

541.19452

223.0

[M]+

520.21930

218.5

[M]-

520.22040

218.5

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

Schembl2963081

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe