PubChemLite - Schembl1763029 (C27H25N7O5)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=NC=C(N=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C27H25N7O5/c1-16(35)32-21-15-28-19(13-29-21)23-24-22(20(39-2)14-31-23)18(12-30-24)25(36)27(38)34-10-8-33(9-11-34)26(37)17-6-4-3-5-7-17/h3-7,12-15,30H,8-11H2,1-2H3,(H,29,32,35)

InChIKey

OHMMWPVCXBYHKC-UHFFFAOYSA-N

Compound name

N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazin-2-yl]acetamide

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]+	528.19898	220.5
[M+Na]+	550.18092	224.2
[M-H]-	526.18442	225.6
[M+NH4]+	545.22552	218.0
[M+K]+	566.15486	218.1
[M+H-H2O]+	510.18896	206.9
[M+HCOO]-	572.18990	229.2
[M+CH3COO]-	586.20555	224.4
[M+Na-2H]-	548.16637	218.8
[M]+	527.19115	219.3
[M]-	527.19225	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.19898

220.5

[M+Na]+

550.18092

224.2

[M-H]-

526.18442

225.6

[M+NH4]+

545.22552

218.0

[M+K]+

566.15486

218.1

[M+H-H2O]+

510.18896

206.9

[M+HCOO]-

572.18990

229.2

[M+CH3COO]-

586.20555

224.4

[M+Na-2H]-

548.16637

218.8

[M]+

527.19115

219.3

[M]-

527.19225

219.3

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

Schembl1763029

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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