PubChemLite - Schembl1473215 (C27H24N8O5)

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=NNC(=O)O6)CC4)OC

InChI

InChI=1S/C27H24N8O5/c1-15-30-14-35(33-15)24-22-21(19(39-2)13-29-24)18(12-28-22)23(36)26(37)34-10-8-17(9-11-34)20(16-6-4-3-5-7-16)25-31-32-27(38)40-25/h3-7,12-14,28H,8-11H2,1-2H3,(H,32,38)

InChIKey

NGJMFZVTWOGACR-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-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]+	541.19423	217.1
[M+Na]+	563.17617	223.8
[M-H]-	539.17967	225.4
[M+NH4]+	558.22077	214.0
[M+K]+	579.15011	217.8
[M+H-H2O]+	523.18421	205.7
[M+HCOO]-	585.18515	225.2
[M+CH3COO]-	599.20080	222.1
[M+Na-2H]-	561.16162	209.8
[M]+	540.18640	218.2
[M]-	540.18750	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.19423

217.1

[M+Na]+

563.17617

223.8

[M-H]-

539.17967

225.4

[M+NH4]+

558.22077

214.0

[M+K]+

579.15011

217.8

[M+H-H2O]+

523.18421

205.7

[M+HCOO]-

585.18515

225.2

[M+CH3COO]-

599.20080

222.1

[M+Na-2H]-

561.16162

209.8

[M]+

540.18640

218.2

[M]-

540.18750

218.2

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

Schembl1473215

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe