PubChemLite - Chf-6333 (C27H28F3N6O3)

Structural Information

Molecular Formula

SMILES

CC1=C([C@H](N2C(=O)NN=C2N1C3=CC=CC(=C3)C(F)(F)F)C4=C(C=C(C=C4)C#N)CC[N+](C)(C)C)C(=O)OC

InChI

InChI=1S/C27H27F3N6O3/c1-16-22(24(37)39-5)23(21-10-9-17(15-31)13-18(21)11-12-36(2,3)4)35-25(32-33-26(35)38)34(16)20-8-6-7-19(14-20)27(28,29)30/h6-10,13-14,23H,11-12H2,1-5H3/p+1/t23-/m1/s1

InChIKey

IHTRPSMRGYWUIM-HSZRJFAPSA-O

Compound name

2-[5-cyano-2-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-trimethylazanium

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]+	542.22475	232.2
[M+Na]+	564.20669	240.6
[M-H]-	540.21019	231.8
[M+NH4]+	559.25129	233.0
[M+K]+	580.18063	227.4
[M+H-H2O]+	524.21473	214.1
[M+HCOO]-	586.21567	237.2
[M+CH3COO]-	600.23132	251.4
[M+Na-2H]-	562.19214	231.4
[M]+	541.21692	224.9
[M]-	541.21802	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.22475

232.2

[M+Na]+

564.20669

240.6

[M-H]-

540.21019

231.8

[M+NH4]+

559.25129

233.0

[M+K]+

580.18063

227.4

[M+H-H2O]+

524.21473

214.1

[M+HCOO]-

586.21567

237.2

[M+CH3COO]-

600.23132

251.4

[M+Na-2H]-

562.19214

231.4

[M]+

541.21692

224.9

[M]-

541.21802

224.9

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

Chf-6333

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe