PubChemLite - Schembl1763797 (C26H25ClN6O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2N=C(C=C3C4=NC(=C(N4)C)C)Cl)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H25ClN6O3/c1-14-13-32(25(35)17-7-5-4-6-8-17)9-10-33(14)26(36)23(34)19-12-28-21-18(11-20(27)31-22(19)21)24-29-15(2)16(3)30-24/h4-8,11-12,14,28H,9-10,13H2,1-3H3,(H,29,30)/t14-/m1/s1

InChIKey

UZSXBTVZOXLKQV-CQSZACIVSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-chloro-7-(4,5-dimethyl-1H-imidazol-2-yl)-1H-pyrrolo[3,2-b]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]+	505.17494	219.5
[M+Na]+	527.15688	227.1
[M-H]-	503.16038	224.5
[M+NH4]+	522.20148	221.6
[M+K]+	543.13082	218.4
[M+H-H2O]+	487.16492	207.7
[M+HCOO]-	549.16586	223.1
[M+CH3COO]-	563.18151	224.7
[M+Na-2H]-	525.14233	211.6
[M]+	504.16711	219.8
[M]-	504.16821	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.17494

219.5

[M+Na]+

527.15688

227.1

[M-H]-

503.16038

224.5

[M+NH4]+

522.20148

221.6

[M+K]+

543.13082

218.4

[M+H-H2O]+

487.16492

207.7

[M+HCOO]-

549.16586

223.1

[M+CH3COO]-

563.18151

224.7

[M+Na-2H]-

525.14233

211.6

[M]+

504.16711

219.8

[M]-

504.16821

219.8

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

Schembl1763797

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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