PubChemLite - Zelicapavir (C27H22F3N7O3)

Structural Information

Molecular Formula

SMILES

C1COCCN1C2=C(N=CC(=C2)C(F)(F)F)C3=NN=C(O3)N[C@@H]4C(=O)NC5=CC=CC=C5C(=N4)C6=CC=CC=C6

InChI

InChI=1S/C27H22F3N7O3/c28-27(29,30)17-14-20(37-10-12-39-13-11-37)22(31-15-17)25-35-36-26(40-25)34-23-24(38)32-19-9-5-4-8-18(19)21(33-23)16-6-2-1-3-7-16/h1-9,14-15,23H,10-13H2,(H,32,38)(H,34,36)/t23-/m1/s1

InChIKey

VGGNPZNYTJXPEW-HSZRJFAPSA-N

Compound name

(3S)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)pyridin-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

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]+	550.18093	229.6
[M+Na]+	572.16287	236.3
[M-H]-	548.16637	236.0
[M+NH4]+	567.20747	224.6
[M+K]+	588.13681	232.9
[M+H-H2O]+	532.17091	211.2
[M+HCOO]-	594.17185	233.4
[M+CH3COO]-	608.18750	232.7
[M+Na-2H]-	570.14832	228.4
[M]+	549.17310	221.0
[M]-	549.17420	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.18093

229.6

[M+Na]+

572.16287

236.3

[M-H]-

548.16637

236.0

[M+NH4]+

567.20747

224.6

[M+K]+

588.13681

232.9

[M+H-H2O]+

532.17091

211.2

[M+HCOO]-

594.17185

233.4

[M+CH3COO]-

608.18750

232.7

[M+Na-2H]-

570.14832

228.4

[M]+

549.17310

221.0

[M]-

549.17420

221.0

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

Zelicapavir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe