PubChemLite - Schembl2629210 (C25H25N7O5)

Structural Information

Molecular Formula

SMILES

COCC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C25H25N7O5/c1-36-14-19-28-15-32(29-19)23-21-20(18(37-2)13-27-23)17(12-26-21)22(33)25(35)31-10-8-30(9-11-31)24(34)16-6-4-3-5-7-16/h3-7,12-13,15,26H,8-11,14H2,1-2H3

InChIKey

JUMGSFWCTIXOLS-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-(methoxymethyl)-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]+	504.19898	214.6
[M+Na]+	526.18092	219.9
[M-H]-	502.18442	219.4
[M+NH4]+	521.22552	214.3
[M+K]+	542.15486	214.2
[M+H-H2O]+	486.18896	201.7
[M+HCOO]-	548.18990	223.4
[M+CH3COO]-	562.20555	219.5
[M+Na-2H]-	524.16637	210.0
[M]+	503.19115	216.0
[M]-	503.19225	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.19898

214.6

[M+Na]+

526.18092

219.9

[M-H]-

502.18442

219.4

[M+NH4]+

521.22552

214.3

[M+K]+

542.15486

214.2

[M+H-H2O]+

486.18896

201.7

[M+HCOO]-

548.18990

223.4

[M+CH3COO]-

562.20555

219.5

[M+Na-2H]-

524.16637

210.0

[M]+

503.19115

216.0

[M]-

503.19225

216.0

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

Schembl2629210

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe