1198784-72-3 (C23H25F4N3O4S)

Structural Information

Molecular Formula

SMILES

CCS(=O)(=O)C1=NC=C2C(=C1)C=C(N2)C[C@](CC(C)(C)C3=C(C=C(C=C3)F)C(=O)N)(C(F)(F)F)O

InChI

InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1

InChIKey

AUIFRJWXYUNPPV-QFIPXVFZSA-N

Compound name

2-[(4R)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide

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]+	516.15748	218.6
[M+Na]+	538.13942	225.8
[M-H]-	514.14292	216.0
[M+NH4]+	533.18402	223.6
[M+K]+	554.11336	219.2
[M+H-H2O]+	498.14746	208.6
[M+HCOO]-	560.14840	221.3
[M+CH3COO]-	574.16405	238.1
[M+Na-2H]-	536.12487	220.2
[M]+	515.14965	217.5
[M]-	515.15075	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.15748

218.6

[M+Na]+

538.13942

225.8

[M-H]-

514.14292

216.0

[M+NH4]+

533.18402

223.6

[M+K]+

554.11336

219.2

[M+H-H2O]+

498.14746

208.6

[M+HCOO]-

560.14840

221.3

[M+CH3COO]-

574.16405

238.1

[M+Na-2H]-

536.12487

220.2

[M]+

515.14965

217.5

[M]-

515.15075

217.5

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

1198784-72-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe