PubChemLite - Schembl2629046 (C26H27N5O5)

Structural Information

Molecular Formula

SMILES

CC1(COC(=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC)C

InChI

InChI=1S/C26H27N5O5/c1-26(2)15-36-23(29-26)21-20-19(18(35-3)14-28-21)17(13-27-20)22(32)25(34)31-11-9-30(10-12-31)24(33)16-7-5-4-6-8-16/h4-8,13-14,27H,9-12,15H2,1-3H3

InChIKey

VZKHPEZPDKOTLF-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-methoxy-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]+	490.20851	213.9
[M+Na]+	512.19045	219.5
[M-H]-	488.19395	221.3
[M+NH4]+	507.23505	217.6
[M+K]+	528.16439	215.7
[M+H-H2O]+	472.19849	202.4
[M+HCOO]-	534.19943	222.9
[M+CH3COO]-	548.21508	220.0
[M+Na-2H]-	510.17590	208.9
[M]+	489.20068	214.5
[M]-	489.20178	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.20851

213.9

[M+Na]+

512.19045

219.5

[M-H]-

488.19395

221.3

[M+NH4]+

507.23505

217.6

[M+K]+

528.16439

215.7

[M+H-H2O]+

472.19849

202.4

[M+HCOO]-

534.19943

222.9

[M+CH3COO]-

548.21508

220.0

[M+Na-2H]-

510.17590

208.9

[M]+

489.20068

214.5

[M]-

489.20178

214.5

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

Schembl2629046

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe