PubChemLite - Schembl12752572 (C32H28FN5O3)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCC(=C(C5=CC=CC=C5)C6=CC=C(C=C6)F)CC4)OC

InChI

InChI=1S/C32H28FN5O3/c1-20-12-17-38(36-20)31-29-28(26(41-2)19-35-31)25(18-34-29)30(39)32(40)37-15-13-23(14-16-37)27(21-6-4-3-5-7-21)22-8-10-24(33)11-9-22/h3-12,17-19,34H,13-16H2,1-2H3

InChIKey

JMPVABYDKLXHSI-UHFFFAOYSA-N

Compound name

1-[4-[(4-fluorophenyl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-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]+	550.22488	230.3
[M+Na]+	572.20682	234.9
[M-H]-	548.21032	238.5
[M+NH4]+	567.25142	230.3
[M+K]+	588.18076	226.1
[M+H-H2O]+	532.21486	215.8
[M+HCOO]-	594.21580	238.9
[M+CH3COO]-	608.23145	234.4
[M+Na-2H]-	570.19227	222.3
[M]+	549.21705	227.2
[M]-	549.21815	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.22488

230.3

[M+Na]+

572.20682

234.9

[M-H]-

548.21032

238.5

[M+NH4]+

567.25142

230.3

[M+K]+

588.18076

226.1

[M+H-H2O]+

532.21486

215.8

[M+HCOO]-

594.21580

238.9

[M+CH3COO]-

608.23145

234.4

[M+Na-2H]-

570.19227

222.3

[M]+

549.21705

227.2

[M]-

549.21815

227.2

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

Schembl12752572

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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