PubChemLite - 101646-12-2 (C32H34N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)C1=CC=CC=C1NC(=O)C(=CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)OC(C)(C)C

InChI

InChI=1S/C32H34N2O6/c1-31(2,3)39-29(37)22-16-10-12-18-25(22)33-27(35)24(20-21-14-8-7-9-15-21)28(36)34-26-19-13-11-17-23(26)30(38)40-32(4,5)6/h7-20H,1-6H3,(H,33,35)(H,34,36)

InChIKey

HXWKOZXSDVTPBD-UHFFFAOYSA-N

Compound name

tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate

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]+	543.24898	230.4
[M+Na]+	565.23092	230.2
[M-H]-	541.23442	238.6
[M+NH4]+	560.27552	233.4
[M+K]+	581.20486	228.6
[M+H-H2O]+	525.23896	220.0
[M+HCOO]-	587.23990	245.8
[M+CH3COO]-	601.25555	253.0
[M+Na-2H]-	563.21637	229.0
[M]+	542.24115	232.6
[M]-	542.24225	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.24898

230.4

[M+Na]+

565.23092

230.2

[M-H]-

541.23442

238.6

[M+NH4]+

560.27552

233.4

[M+K]+

581.20486

228.6

[M+H-H2O]+

525.23896

220.0

[M+HCOO]-

587.23990

245.8

[M+CH3COO]-

601.25555

253.0

[M+Na-2H]-

563.21637

229.0

[M]+

542.24115

232.6

[M]-

542.24225

232.6

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

101646-12-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe