PubChemLite - Carbamic acid, [2-[[4-[2-(4-chloro-1h-indol-3-yl)-1,2-dioxoethyl]-1-piperazinyl]carbonyl]phenyl]-, 1,1-dimethylethyl ester (C26H27ClN4O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NC1=CC=CC=C1C(=O)N2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)Cl

InChI

InChI=1S/C26H27ClN4O5/c1-26(2,3)36-25(35)29-19-9-5-4-7-16(19)23(33)30-11-13-31(14-12-30)24(34)22(32)17-15-28-20-10-6-8-18(27)21(17)20/h4-10,15,28H,11-14H2,1-3H3,(H,29,35)

InChIKey

GKCJQTZOXYUHGD-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[4-[2-(4-chloro-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]+	511.17428	218.2
[M+Na]+	533.15622	222.1
[M-H]-	509.15972	223.5
[M+NH4]+	528.20082	222.4
[M+K]+	549.13016	217.1
[M+H-H2O]+	493.16426	208.4
[M+HCOO]-	555.16520	224.4
[M+CH3COO]-	569.18085	239.4
[M+Na-2H]-	531.14167	215.8
[M]+	510.16645	219.6
[M]-	510.16755	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.17428

218.2

[M+Na]+

533.15622

222.1

[M-H]-

509.15972

223.5

[M+NH4]+

528.20082

222.4

[M+K]+

549.13016

217.1

[M+H-H2O]+

493.16426

208.4

[M+HCOO]-

555.16520

224.4

[M+CH3COO]-

569.18085

239.4

[M+Na-2H]-

531.14167

215.8

[M]+

510.16645

219.6

[M]-

510.16755

219.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe