PubChemLite - 1h-indole-5-carboxylic acid, 2-[[4-[3-(ethylamino)-2-pyridinyl]-1-piperazinyl]carbonyl]-, phenylmethyl ester (C28H29N5O3)

Structural Information

Molecular Formula

SMILES

CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)C(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C28H29N5O3/c1-2-29-24-9-6-12-30-26(24)32-13-15-33(16-14-32)27(34)25-18-22-17-21(10-11-23(22)31-25)28(35)36-19-20-7-4-3-5-8-20/h3-12,17-18,29,31H,2,13-16,19H2,1H3

InChIKey

DQCPRGKTSPVOPD-UHFFFAOYSA-N

Compound name

benzyl 2-[4-[3-(ethylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indole-5-carboxylate

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]+	484.23433	215.7
[M+Na]+	506.21627	219.0
[M-H]-	482.21977	222.0
[M+NH4]+	501.26087	217.9
[M+K]+	522.19021	211.3
[M+H-H2O]+	466.22431	201.9
[M+HCOO]-	528.22525	228.0
[M+CH3COO]-	542.24090	220.6
[M+Na-2H]-	504.20172	215.0
[M]+	483.22650	213.1
[M]-	483.22760	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.23433

215.7

[M+Na]+

506.21627

219.0

[M-H]-

482.21977

222.0

[M+NH4]+

501.26087

217.9

[M+K]+

522.19021

211.3

[M+H-H2O]+

466.22431

201.9

[M+HCOO]-

528.22525

228.0

[M+CH3COO]-

542.24090

220.6

[M+Na-2H]-

504.20172

215.0

[M]+

483.22650

213.1

[M]-

483.22760

213.1

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

1h-indole-5-carboxylic acid, 2-[[4-[3-(ethylamino)-2-pyridinyl]-1-piperazinyl]carbonyl]-, phenylmethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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