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	228.2
[M+Na]+	565.23092	236.2
[M+NH4]+	560.27552	230.0
[M+K]+	581.20486	233.0
[M-H]-	541.23442	230.7
[M+Na-2H]-	563.21637	234.0
[M]+	542.24115	229.6
[M]-	542.24225	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.24898

228.2

[M+Na]+

565.23092

236.2

[M+NH4]+

560.27552

230.0

[M+K]+

581.20486

233.0

[M-H]-

541.23442

230.7

[M+Na-2H]-

563.21637

234.0

[M]+

542.24115

229.6

[M]-

542.24225

229.6

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