PubChemLite - 1-piperazineacetic acid, 4-[2-(4-chloro-7-pyrazinyl-1h-pyrrolo[2,3-c]pyridin-3-yl)-1,2-dioxoethyl]-.alpha.-oxo-, 1,1-dimethylethyl ester (C23H23ClN6O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)C(=O)N1CCN(CC1)C(=O)C(=O)C2=CNC3=C2C(=CN=C3C4=NC=CN=C4)Cl

InChI

InChI=1S/C23H23ClN6O5/c1-23(2,3)35-22(34)21(33)30-8-6-29(7-9-30)20(32)19(31)13-10-27-18-16(13)14(24)11-28-17(18)15-12-25-4-5-26-15/h4-5,10-12,27H,6-9H2,1-3H3

InChIKey

DDPXWUTYHAJUGJ-UHFFFAOYSA-N

Compound name

tert-butyl 2-[4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazin-1-yl]-2-oxoacetate

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]+	499.14913	212.4
[M+Na]+	521.13107	218.3
[M-H]-	497.13457	214.6
[M+NH4]+	516.17567	213.2
[M+K]+	537.10501	212.8
[M+H-H2O]+	481.13911	201.0
[M+HCOO]-	543.14005	214.4
[M+CH3COO]-	557.15570	233.8
[M+Na-2H]-	519.11652	210.8
[M]+	498.14130	214.4
[M]-	498.14240	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.14913

212.4

[M+Na]+

521.13107

218.3

[M-H]-

497.13457

214.6

[M+NH4]+

516.17567

213.2

[M+K]+

537.10501

212.8

[M+H-H2O]+

481.13911

201.0

[M+HCOO]-

543.14005

214.4

[M+CH3COO]-

557.15570

233.8

[M+Na-2H]-

519.11652

210.8

[M]+

498.14130

214.4

[M]-

498.14240

214.4

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

1-piperazineacetic acid, 4-[2-(4-chloro-7-pyrazinyl-1h-pyrrolo[2,3-c]pyridin-3-yl)-1,2-dioxoethyl]-.alpha.-oxo-, 1,1-dimethylethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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