PubChemLite - Schembl2629253 (C28H25N7O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=NC(=NN5)C6=COC=C6)OC

InChI

InChI=1S/C28H25N7O5/c1-16-14-34(9-10-35(16)27(37)17-6-4-3-5-7-17)28(38)24(36)19-12-29-22-21(19)20(39-2)13-30-23(22)26-31-25(32-33-26)18-8-11-40-15-18/h3-8,11-13,15-16,29H,9-10,14H2,1-2H3,(H,31,32,33)/t16-/m1/s1

InChIKey

ADPUJKBEXIXJMM-MRXNPFEDSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-(furan-3-yl)-1H-1,2,4-triazol-5-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]+	540.19898	218.0
[M+Na]+	562.18092	224.0
[M-H]-	538.18442	227.2
[M+NH4]+	557.22552	216.2
[M+K]+	578.15486	218.8
[M+H-H2O]+	522.18896	206.8
[M+HCOO]-	584.18990	226.9
[M+CH3COO]-	598.20555	223.4
[M+Na-2H]-	560.16637	210.5
[M]+	539.19115	219.7
[M]-	539.19225	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.19898

218.0

[M+Na]+

562.18092

224.0

[M-H]-

538.18442

227.2

[M+NH4]+

557.22552

216.2

[M+K]+

578.15486

218.8

[M+H-H2O]+

522.18896

206.8

[M+HCOO]-

584.18990

226.9

[M+CH3COO]-

598.20555

223.4

[M+Na-2H]-

560.16637

210.5

[M]+

539.19115

219.7

[M]-

539.19225

219.7

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

Schembl2629253

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe