PubChemLite - Schembl1473295 (C31H32N8O4)

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)C(C)(C)C)CC4)OC

InChI

InChI=1S/C31H32N8O4/c1-18-34-17-39(37-18)27-25-24(22(42-5)16-33-27)21(15-32-25)26(40)29(41)38-13-11-20(12-14-38)23(19-9-7-6-8-10-19)28-35-36-30(43-28)31(2,3)4/h6-10,15-17,32H,11-14H2,1-5H3

InChIKey

UVHNQAVICITERA-UHFFFAOYSA-N

Compound name

1-[4-[(5-tert-butyl-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]+	581.26192	232.2
[M+Na]+	603.24386	237.9
[M-H]-	579.24736	241.4
[M+NH4]+	598.28846	228.5
[M+K]+	619.21780	232.4
[M+H-H2O]+	563.25190	220.8
[M+HCOO]-	625.25284	238.4
[M+CH3COO]-	639.26849	236.5
[M+Na-2H]-	601.22931	224.6
[M]+	580.25409	234.8
[M]-	580.25519	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.26192

232.2

[M+Na]+

603.24386

237.9

[M-H]-

579.24736

241.4

[M+NH4]+

598.28846

228.5

[M+K]+

619.21780

232.4

[M+H-H2O]+

563.25190

220.8

[M+HCOO]-

625.25284

238.4

[M+CH3COO]-

639.26849

236.5

[M+Na-2H]-

601.22931

224.6

[M]+

580.25409

234.8

[M]-

580.25519

234.8

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

Schembl1473295

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe