PubChemLite - Schembl1763538 (C27H26N6O5)

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(=O)C)OC

InChI

InChI=1S/C27H26N6O5/c1-16-15-31(11-12-32(16)26(36)18-7-5-4-6-8-18)27(37)24(35)19-13-28-23-22(19)21(38-3)14-29-25(23)33-10-9-20(30-33)17(2)34/h4-10,13-14,16,28H,11-12,15H2,1-3H3/t16-/m1/s1

InChIKey

XPSPKRQQRXOCDG-MRXNPFEDSA-N

Compound name

1-[7-(3-acetylpyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-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]+	515.20378	219.1
[M+Na]+	537.18572	224.4
[M-H]-	513.18922	225.4
[M+NH4]+	532.23032	219.8
[M+K]+	553.15966	218.8
[M+H-H2O]+	497.19376	207.3
[M+HCOO]-	559.19470	227.8
[M+CH3COO]-	573.21035	224.3
[M+Na-2H]-	535.17117	212.1
[M]+	514.19595	220.1
[M]-	514.19705	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.20378

219.1

[M+Na]+

537.18572

224.4

[M-H]-

513.18922

225.4

[M+NH4]+

532.23032

219.8

[M+K]+

553.15966

218.8

[M+H-H2O]+

497.19376

207.3

[M+HCOO]-

559.19470

227.8

[M+CH3COO]-

573.21035

224.3

[M+Na-2H]-

535.17117

212.1

[M]+

514.19595

220.1

[M]-

514.19705

220.1

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

Schembl1763538

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe