15027-26-6 (C23H28N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)OC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C23H28N2O5/c1-16(2)20(22(27)29-3)25-21(26)19(14-17-10-6-4-7-11-17)24-23(28)30-15-18-12-8-5-9-13-18/h4-13,16,19-20H,14-15H2,1-3H3,(H,24,28)(H,25,26)/t19-,20-/m0/s1

InChIKey

CEJRBPXRWXOFEP-PMACEKPBSA-N

Compound name

methyl (2S)-3-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]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]+	413.207106	201.9
[M+Na]+	435.189048	201.5
[M-H]-	411.192554	206.8
[M+NH4]+	430.233653	210.2
[M+K]+	451.162988	200.6
[M+H-H2O]+	395.197090	192.0
[M+HCOO]-	457.198031	220.8
[M+CH3COO]-	471.213681	229.5
[M+Na-2H]-	433.174496	199.1
[M]+	412.19928142	203.6
[M]-	412.20037858	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.207106

201.9

[M+Na]+

435.189048

201.5

[M-H]-

411.192554

206.8

[M+NH4]+

430.233653

210.2

[M+K]+

451.162988

200.6

[M+H-H2O]+

395.197090

192.0

[M+HCOO]-

457.198031

220.8

[M+CH3COO]-

471.213681

229.5

[M+Na-2H]-

433.174496

199.1

[M]+

412.19928142

203.6

[M]-

412.20037858

203.6

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

15027-26-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe