PubChemLite - Carbamic acid, [4-[[4-[2-(4-fluoro-1h-indol-3-yl)-1,2-dioxoethyl]-1-piperazinyl]carbonyl]phenyl]-, 1,1-dimethylethyl ester (C26H27FN4O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NC1=CC=C(C=C1)C(=O)N2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F

InChI

InChI=1S/C26H27FN4O5/c1-26(2,3)36-25(35)29-17-9-7-16(8-10-17)23(33)30-11-13-31(14-12-30)24(34)22(32)18-15-28-20-6-4-5-19(27)21(18)20/h4-10,15,28H,11-14H2,1-3H3,(H,29,35)

InChIKey

SBMPERWPPGGNAZ-UHFFFAOYSA-N

Compound name

tert-butyl N-[4-[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazine-1-carbonyl]phenyl]carbamate

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]+	495.20381	215.9
[M+Na]+	517.18575	219.1
[M-H]-	493.18925	219.9
[M+NH4]+	512.23035	219.6
[M+K]+	533.15969	214.8
[M+H-H2O]+	477.19379	204.8
[M+HCOO]-	539.19473	225.5
[M+CH3COO]-	553.21038	238.7
[M+Na-2H]-	515.17120	213.2
[M]+	494.19598	213.8
[M]-	494.19708	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.20381

215.9

[M+Na]+

517.18575

219.1

[M-H]-

493.18925

219.9

[M+NH4]+

512.23035

219.6

[M+K]+

533.15969

214.8

[M+H-H2O]+

477.19379

204.8

[M+HCOO]-

539.19473

225.5

[M+CH3COO]-

553.21038

238.7

[M+Na-2H]-

515.17120

213.2

[M]+

494.19598

213.8

[M]-

494.19708

213.8

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

Carbamic acid, [4-[[4-[2-(4-fluoro-1h-indol-3-yl)-1,2-dioxoethyl]-1-piperazinyl]carbonyl]phenyl]-, 1,1-dimethylethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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