Aurantiamide (C25H26N2O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1

InChIKey

KSVKECXWDNCRTM-GOTSBHOMSA-N

Compound name

N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

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]+	403.201616	198.3
[M+Na]+	425.183558	198.0
[M-H]-	401.187064	204.7
[M+NH4]+	420.228163	205.8
[M+K]+	441.157498	193.4
[M+H-H2O]+	385.191600	187.7
[M+HCOO]-	447.192541	217.5
[M+CH3COO]-	461.208191	225.2
[M+Na-2H]-	423.169006	198.9
[M]+	402.19379142	195.3
[M]-	402.19488858	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.201616

198.3

[M+Na]+

425.183558

198.0

[M-H]-

401.187064

204.7

[M+NH4]+

420.228163

205.8

[M+K]+

441.157498

193.4

[M+H-H2O]+

385.191600

187.7

[M+HCOO]-

447.192541

217.5

[M+CH3COO]-

461.208191

225.2

[M+Na-2H]-

423.169006

198.9

[M]+

402.19379142

195.3

[M]-

402.19488858

195.3

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

Aurantiamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe