PubChemLite - Schembl1763466 (C28H24N6O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=N4)C5=CC6=C(C=C5)NC=C6

InChI

InChI=1S/C28H24N6O4/c1-38-22-16-32-24(18-5-6-20-17(14-18)7-9-30-20)25-23(22)19(15-31-25)26(35)28(37)34-12-10-33(11-13-34)27(36)21-4-2-3-8-29-21/h2-9,14-16,30-31H,10-13H2,1H3

InChIKey

NQTJNLFDCJJYKT-UHFFFAOYSA-N

Compound name

1-[7-(1H-indol-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-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]+	509.19318	216.3
[M+Na]+	531.17512	222.0
[M-H]-	507.17862	222.0
[M+NH4]+	526.21972	217.2
[M+K]+	547.14906	214.2
[M+H-H2O]+	491.18316	203.8
[M+HCOO]-	553.18410	224.6
[M+CH3COO]-	567.19975	221.1
[M+Na-2H]-	529.16057	213.2
[M]+	508.18535	215.3
[M]-	508.18645	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.19318

216.3

[M+Na]+

531.17512

222.0

[M-H]-

507.17862

222.0

[M+NH4]+

526.21972

217.2

[M+K]+

547.14906

214.2

[M+H-H2O]+

491.18316

203.8

[M+HCOO]-

553.18410

224.6

[M+CH3COO]-

567.19975

221.1

[M+Na-2H]-

529.16057

213.2

[M]+

508.18535

215.3

[M]-

508.18645

215.3

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

Schembl1763466

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe