PubChemLite - Schembl1473394 (C31H26F2N6O3)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCC(=C(C5=CC=CC=C5)C6=CC(=CC(=C6)F)F)CC4)OC

InChI

InChI=1S/C31H26F2N6O3/c1-18-36-17-39(37-18)30-28-27(25(42-2)16-35-30)24(15-34-28)29(40)31(41)38-10-8-20(9-11-38)26(19-6-4-3-5-7-19)21-12-22(32)14-23(33)13-21/h3-7,12-17,34H,8-11H2,1-2H3

InChIKey

XZNPCRYMYJZGQK-UHFFFAOYSA-N

Compound name

1-[4-[(3,5-difluorophenyl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-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]+	569.21068	233.1
[M+Na]+	591.19262	239.1
[M-H]-	567.19612	239.5
[M+NH4]+	586.23722	231.3
[M+K]+	607.16656	229.5
[M+H-H2O]+	551.20066	217.6
[M+HCOO]-	613.20160	239.6
[M+CH3COO]-	627.21725	236.6
[M+Na-2H]-	589.17807	224.4
[M]+	568.20285	229.9
[M]-	568.20395	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.21068

233.1

[M+Na]+

591.19262

239.1

[M-H]-

567.19612

239.5

[M+NH4]+

586.23722

231.3

[M+K]+

607.16656

229.5

[M+H-H2O]+

551.20066

217.6

[M+HCOO]-

613.20160

239.6

[M+CH3COO]-

627.21725

236.6

[M+Na-2H]-

589.17807

224.4

[M]+

568.20285

229.9

[M]-

568.20395

229.9

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

Schembl1473394

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe