PubChemLite - Schembl2629261 (C23H21N7O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CN=C34)N5N=CC=N5

InChI

InChI=1S/C23H21N7O3/c1-15-14-28(11-12-29(15)22(32)16-5-3-2-4-6-16)23(33)21(31)17-13-25-20-18(7-8-24-19(17)20)30-26-9-10-27-30/h2-10,13,15,25H,11-12,14H2,1H3/t15-/m1/s1

InChIKey

LKULNNBUWWEKRR-OAHLLOKOSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(triazol-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]+	444.17788	202.8
[M+Na]+	466.15982	209.0
[M-H]-	442.16332	207.4
[M+NH4]+	461.20442	204.9
[M+K]+	482.13376	201.9
[M+H-H2O]+	426.16786	189.9
[M+HCOO]-	488.16880	212.0
[M+CH3COO]-	502.18445	208.6
[M+Na-2H]-	464.14527	199.2
[M]+	443.17005	200.7
[M]-	443.17115	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.17788

202.8

[M+Na]+

466.15982

209.0

[M-H]-

442.16332

207.4

[M+NH4]+

461.20442

204.9

[M+K]+

482.13376

201.9

[M+H-H2O]+

426.16786

189.9

[M+HCOO]-

488.16880

212.0

[M+CH3COO]-

502.18445

208.6

[M+Na-2H]-

464.14527

199.2

[M]+

443.17005

200.7

[M]-

443.17115

200.7

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

Schembl2629261

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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