PubChemLite - 1h-pyrrolo[3,2-b]pyridine-7-carboxamide, 3-[2-[(2r)-4-benzoyl-2-methyl-1-piperazinyl]-1,2-dioxoethyl]-n-[[4-(trifluoromethyl)phenyl]methyl]- (C30H26F3N5O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CN=C23)C(=O)NCC4=CC=C(C=C4)C(F)(F)F)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C30H26F3N5O4/c1-18-17-37(28(41)20-5-3-2-4-6-20)13-14-38(18)29(42)26(39)23-16-35-24-22(11-12-34-25(23)24)27(40)36-15-19-7-9-21(10-8-19)30(31,32)33/h2-12,16,18,35H,13-15,17H2,1H3,(H,36,40)/t18-/m1/s1

InChIKey

KWVJZEVZZJJHKV-GOSISDBHSA-N

Compound name

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-7-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]+	578.20094	233.4
[M+Na]+	600.18288	236.8
[M-H]-	576.18638	236.6
[M+NH4]+	595.22748	231.7
[M+K]+	616.15682	229.3
[M+H-H2O]+	560.19092	218.4
[M+HCOO]-	622.19186	238.8
[M+CH3COO]-	636.20751	253.7
[M+Na-2H]-	598.16833	229.1
[M]+	577.19311	227.6
[M]-	577.19421	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.20094

233.4

[M+Na]+

600.18288

236.8

[M-H]-

576.18638

236.6

[M+NH4]+

595.22748

231.7

[M+K]+

616.15682

229.3

[M+H-H2O]+

560.19092

218.4

[M+HCOO]-

622.19186

238.8

[M+CH3COO]-

636.20751

253.7

[M+Na-2H]-

598.16833

229.1

[M]+

577.19311

227.6

[M]-

577.19421

227.6

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

1h-pyrrolo[3,2-b]pyridine-7-carboxamide, 3-[2-[(2r)-4-benzoyl-2-methyl-1-piperazinyl]-1,2-dioxoethyl]-n-[[4-(trifluoromethyl)phenyl]methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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