PubChemLite - Schembl2629211 (C26H27N7O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=NC(=N5)COC)OC

InChI

InChI=1S/C26H27N7O5/c1-16-13-31(9-10-32(16)25(35)17-7-5-4-6-8-17)26(36)23(34)18-11-27-22-21(18)19(38-3)12-28-24(22)33-15-29-20(30-33)14-37-2/h4-8,11-12,15-16,27H,9-10,13-14H2,1-3H3/t16-/m1/s1

InChIKey

UPSNBXRYFVGWRM-MRXNPFEDSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-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]+	518.21468	220.1
[M+Na]+	540.19662	225.7
[M-H]-	516.20012	225.1
[M+NH4]+	535.24122	219.4
[M+K]+	556.17056	219.9
[M+H-H2O]+	500.20466	207.4
[M+HCOO]-	562.20560	228.4
[M+CH3COO]-	576.22125	224.8
[M+Na-2H]-	538.18207	214.2
[M]+	517.20685	222.2
[M]-	517.20795	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.21468

220.1

[M+Na]+

540.19662

225.7

[M-H]-

516.20012

225.1

[M+NH4]+

535.24122

219.4

[M+K]+

556.17056

219.9

[M+H-H2O]+

500.20466

207.4

[M+HCOO]-

562.20560

228.4

[M+CH3COO]-

576.22125

224.8

[M+Na-2H]-

538.18207

214.2

[M]+

517.20685

222.2

[M]-

517.20795

222.2

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

Schembl2629211

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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