PubChemLite - Acetic acid, [[2-[[4-[3-[(1-methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1h-indol-5-yl]oxy]-, phenylmethyl ester (C30H33N5O4)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)OCC(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C30H33N5O4/c1-21(2)32-26-9-6-12-31-29(26)34-13-15-35(16-14-34)30(37)27-18-23-17-24(10-11-25(23)33-27)38-20-28(36)39-19-22-7-4-3-5-8-22/h3-12,17-18,21,32-33H,13-16,19-20H2,1-2H3

InChIKey

ZGOJHTUFYLWQKK-UHFFFAOYSA-N

Compound name

benzyl 2-[[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]oxy]acetate

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]+	528.26051	224.9
[M+Na]+	550.24245	226.4
[M-H]-	526.24595	231.0
[M+NH4]+	545.28705	225.0
[M+K]+	566.21639	220.1
[M+H-H2O]+	510.25049	211.0
[M+HCOO]-	572.25143	235.7
[M+CH3COO]-	586.26708	228.7
[M+Na-2H]-	548.22790	222.6
[M]+	527.25268	223.7
[M]-	527.25378	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.26051

224.9

[M+Na]+

550.24245

226.4

[M-H]-

526.24595

231.0

[M+NH4]+

545.28705

225.0

[M+K]+

566.21639

220.1

[M+H-H2O]+

510.25049

211.0

[M+HCOO]-

572.25143

235.7

[M+CH3COO]-

586.26708

228.7

[M+Na-2H]-

548.22790

222.6

[M]+

527.25268

223.7

[M]-

527.25378

223.7

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

Acetic acid, [[2-[[4-[3-[(1-methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1h-indol-5-yl]oxy]-, phenylmethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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