PubChemLite - Schembl1472561 (C30H28N8O4)

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=NN=C(O6)C7CC7)CC4)OC

InChI

InChI=1S/C30H28N8O4/c1-17-33-16-38(36-17)27-25-24(22(41-2)15-32-27)21(14-31-25)26(39)30(40)37-12-10-19(11-13-37)23(18-6-4-3-5-7-18)29-35-34-28(42-29)20-8-9-20/h3-7,14-16,20,31H,8-13H2,1-2H3

InChIKey

RBQCDWXREWMLJW-UHFFFAOYSA-N

Compound name

1-[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-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]+	565.23058	233.9
[M+Na]+	587.21252	241.5
[M-H]-	563.21602	244.5
[M+NH4]+	582.25712	226.7
[M+K]+	603.18646	232.9
[M+H-H2O]+	547.22056	223.5
[M+HCOO]-	609.22150	242.7
[M+CH3COO]-	623.23715	237.7
[M+Na-2H]-	585.19797	224.2
[M]+	564.22275	237.0
[M]-	564.22385	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.23058

233.9

[M+Na]+

587.21252

241.5

[M-H]-

563.21602

244.5

[M+NH4]+

582.25712

226.7

[M+K]+

603.18646

232.9

[M+H-H2O]+

547.22056

223.5

[M+HCOO]-

609.22150

242.7

[M+CH3COO]-

623.23715

237.7

[M+Na-2H]-

585.19797

224.2

[M]+

564.22275

237.0

[M]-

564.22385

237.0

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

Schembl1472561

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe