PubChemLite - Nps-1034 (C31H23F2N5O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1C)C2=CC=C(C=C2)F)C(=O)NC3=CC(=C(C=C3)OC4=C5C(=CNC5=NC=C4)C6=CC=CC=C6)F

InChI

InChI=1S/C31H23F2N5O3/c1-18-27(31(40)38(37(18)2)22-11-8-20(32)9-12-22)30(39)36-21-10-13-25(24(33)16-21)41-26-14-15-34-29-28(26)23(17-35-29)19-6-4-3-5-7-19/h3-17H,1-2H3,(H,34,35)(H,36,39)

InChIKey

RGAZVGZUBCFHRJ-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-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]+	552.18418	231.8
[M+Na]+	574.16612	242.0
[M-H]-	550.16962	242.4
[M+NH4]+	569.21072	234.1
[M+K]+	590.14006	232.2
[M+H-H2O]+	534.17416	217.3
[M+HCOO]-	596.17510	247.8
[M+CH3COO]-	610.19075	238.5
[M+Na-2H]-	572.15157	227.3
[M]+	551.17635	233.9
[M]-	551.17745	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.18418

231.8

[M+Na]+

574.16612

242.0

[M-H]-

550.16962

242.4

[M+NH4]+

569.21072

234.1

[M+K]+

590.14006

232.2

[M+H-H2O]+

534.17416

217.3

[M+HCOO]-

596.17510

247.8

[M+CH3COO]-

610.19075

238.5

[M+Na-2H]-

572.15157

227.3

[M]+

551.17635

233.9

[M]-

551.17745

233.9

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

Nps-1034

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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