13254-07-4 (C23H28N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H28N2O5/c1-3-16(2)20(25-23(29)30-15-18-12-8-5-9-13-18)21(26)24-19(22(27)28)14-17-10-6-4-7-11-17/h4-13,16,19-20H,3,14-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)/t16-,19-,20-/m0/s1

InChIKey

ARWIWKBRNYMFJM-VDGAXYAQSA-N

Compound name

(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]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	201.4
[M+Na]+	435.189048	200.4
[M-H]-	411.192554	204.9
[M+NH4]+	430.233653	208.9
[M+K]+	451.162988	198.8
[M+H-H2O]+	395.197090	191.8
[M+HCOO]-	457.198031	218.8
[M+CH3COO]-	471.213681	228.0
[M+Na-2H]-	433.174496	198.2
[M]+	412.19928142	201.3
[M]-	412.20037858	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.207106

201.4

[M+Na]+

435.189048

200.4

[M-H]-

411.192554

204.9

[M+NH4]+

430.233653

208.9

[M+K]+

451.162988

198.8

[M+H-H2O]+

395.197090

191.8

[M+HCOO]-

457.198031

218.8

[M+CH3COO]-

471.213681

228.0

[M+Na-2H]-

433.174496

198.2

[M]+

412.19928142

201.3

[M]-

412.20037858

201.3

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

13254-07-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe