(s)-2-((s)-2-((tert-butoxycarbonyl)amino)-3-phenylpropanamido)-3-phenylpropanoic acid (C23H28N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C23H28N2O5/c1-23(2,3)30-22(29)25-18(14-16-10-6-4-7-11-16)20(26)24-19(21(27)28)15-17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)/t18-,19-/m0/s1

InChIKey

NNOBHAOOLCEJBL-OALUTQOASA-N

Compound name

(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

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	199.8
[M+Na]+	435.189048	199.6
[M-H]-	411.192554	203.6
[M+NH4]+	430.233653	207.7
[M+K]+	451.162988	198.1
[M+H-H2O]+	395.197090	190.9
[M+HCOO]-	457.198031	216.7
[M+CH3COO]-	471.213681	226.7
[M+Na-2H]-	433.174496	199.0
[M]+	412.19928142	199.8
[M]-	412.20037858	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.207106

199.8

[M+Na]+

435.189048

199.6

[M-H]-

411.192554

203.6

[M+NH4]+

430.233653

207.7

[M+K]+

451.162988

198.1

[M+H-H2O]+

395.197090

190.9

[M+HCOO]-

457.198031

216.7

[M+CH3COO]-

471.213681

226.7

[M+Na-2H]-

433.174496

199.0

[M]+

412.19928142

199.8

[M]-

412.20037858

199.8

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

(s)-2-((s)-2-((tert-butoxycarbonyl)amino)-3-phenylpropanamido)-3-phenylpropanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe