PubChemLite - Rpr208566 (C28H31N3O5)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](CC1=CC(=CC=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC=C(C=C2)C3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C28H31N3O5/c1-17(23(28(33)36-4)15-18-6-5-7-22(14-18)26(29)30)31-27(32)20-10-8-19(9-11-20)21-12-13-24(34-2)25(16-21)35-3/h5-14,16-17,23H,15H2,1-4H3,(H3,29,30)(H,31,32)/t17-,23-/m1/s1

InChIKey

MSIXFONROGKIIB-UZUQRXQVSA-N

Compound name

methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(3,4-dimethoxyphenyl)benzoyl]amino]butanoate

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]+	490.23366	221.1
[M+Na]+	512.21560	222.1
[M-H]-	488.21910	229.4
[M+NH4]+	507.26020	225.9
[M+K]+	528.18954	220.1
[M+H-H2O]+	472.22364	209.8
[M+HCOO]-	534.22458	240.6
[M+CH3COO]-	548.24023	250.9
[M+Na-2H]-	510.20105	216.5
[M]+	489.22583	222.5
[M]-	489.22693	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.23366

221.1

[M+Na]+

512.21560

222.1

[M-H]-

488.21910

229.4

[M+NH4]+

507.26020

225.9

[M+K]+

528.18954

220.1

[M+H-H2O]+

472.22364

209.8

[M+HCOO]-

534.22458

240.6

[M+CH3COO]-

548.24023

250.9

[M+Na-2H]-

510.20105

216.5

[M]+

489.22583

222.5

[M]-

489.22693

222.5

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

Rpr208566

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe