PubChemLite - Carbamic acid, [3-[[(3r)-4-[2-(4-methoxy-1h-indol-3-yl)-1,2-dioxoethyl]-3-methyl-1-piperazinyl]carbonyl]phenyl]-, 1,1-dimethylethyl ester (C28H32N4O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C(=CC=C3)OC)C(=O)C4=CC(=CC=C4)NC(=O)OC(C)(C)C

InChI

InChI=1S/C28H32N4O6/c1-17-16-31(25(34)18-8-6-9-19(14-18)30-27(36)38-28(2,3)4)12-13-32(17)26(35)24(33)20-15-29-21-10-7-11-22(37-5)23(20)21/h6-11,14-15,17,29H,12-13,16H2,1-5H3,(H,30,36)/t17-/m1/s1

InChIKey

MZKWULWPIBKIOC-QGZVFWFLSA-N

Compound name

tert-butyl N-[3-[(3R)-4-[2-(4-methoxy-1H-indol-3-yl)-2-oxoacetyl]-3-methylpiperazine-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]+	521.23948	223.8
[M+Na]+	543.22142	226.5
[M-H]-	519.22492	229.2
[M+NH4]+	538.26602	226.7
[M+K]+	559.19536	223.4
[M+H-H2O]+	503.22946	213.6
[M+HCOO]-	565.23040	233.9
[M+CH3COO]-	579.24605	245.5
[M+Na-2H]-	541.20687	220.5
[M]+	520.23165	225.1
[M]-	520.23275	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.23948

223.8

[M+Na]+

543.22142

226.5

[M-H]-

519.22492

229.2

[M+NH4]+

538.26602

226.7

[M+K]+

559.19536

223.4

[M+H-H2O]+

503.22946

213.6

[M+HCOO]-

565.23040

233.9

[M+CH3COO]-

579.24605

245.5

[M+Na-2H]-

541.20687

220.5

[M]+

520.23165

225.1

[M]-

520.23275

225.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe