PubChemLite - 1-[(3r)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[4-methoxy-7-[3-(trifluoromethyl)pyrazol-1-yl]-1h-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (C26H23F3N6O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=CC(=N5)C(F)(F)F)OC

InChI

InChI=1S/C26H23F3N6O4/c1-15-14-33(10-11-34(15)24(37)16-6-4-3-5-7-16)25(38)22(36)17-12-30-21-20(17)18(39-2)13-31-23(21)35-9-8-19(32-35)26(27,28)29/h3-9,12-13,15,30H,10-11,14H2,1-2H3/t15-/m1/s1

InChIKey

PTTWLAQGKAGIRQ-OAHLLOKOSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

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]+	541.18058	223.9
[M+Na]+	563.16252	230.5
[M-H]-	539.16602	226.6
[M+NH4]+	558.20712	223.9
[M+K]+	579.13646	223.4
[M+H-H2O]+	523.17056	209.9
[M+HCOO]-	585.17150	228.8
[M+CH3COO]-	599.18715	228.1
[M+Na-2H]-	561.14797	217.5
[M]+	540.17275	221.2
[M]-	540.17385	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.18058

223.9

[M+Na]+

563.16252

230.5

[M-H]-

539.16602

226.6

[M+NH4]+

558.20712

223.9

[M+K]+

579.13646

223.4

[M+H-H2O]+

523.17056

209.9

[M+HCOO]-

585.17150

228.8

[M+CH3COO]-

599.18715

228.1

[M+Na-2H]-

561.14797

217.5

[M]+

540.17275

221.2

[M]-

540.17385

221.2

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

1-[(3r)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[4-methoxy-7-[3-(trifluoromethyl)pyrazol-1-yl]-1h-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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