PubChemLite - Avn-944 (C25H27N5O5)

Structural Information

Molecular Formula

SMILES

CC[C@H](CC#N)OC(=O)N[C@@H](C)C1=CC(=CC=C1)NC(=O)NC2=CC(=C(C=C2)C3=CN=CO3)OC

InChI

InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31)/t16-,20+/m0/s1

InChIKey

GYCPCOJTCINIFZ-OXJNMPFZSA-N

Compound name

[(2R)-1-cyanobutan-2-yl] N-[(1S)-1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate

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]+	478.20851	220.9
[M+Na]+	500.19045	224.5
[M-H]-	476.19395	226.4
[M+NH4]+	495.23505	224.5
[M+K]+	516.16439	221.8
[M+H-H2O]+	460.19849	202.7
[M+HCOO]-	522.19943	237.2
[M+CH3COO]-	536.21508	249.1
[M+Na-2H]-	498.17590	218.0
[M]+	477.20068	218.3
[M]-	477.20178	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.20851

220.9

[M+Na]+

500.19045

224.5

[M-H]-

476.19395

226.4

[M+NH4]+

495.23505

224.5

[M+K]+

516.16439

221.8

[M+H-H2O]+

460.19849

202.7

[M+HCOO]-

522.19943

237.2

[M+CH3COO]-

536.21508

249.1

[M+Na-2H]-

498.17590

218.0

[M]+

477.20068

218.3

[M]-

477.20178

218.3

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

Avn-944

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe