PubChemLite - Sch 32615 (C21H24N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H24N2O5/c24-19(25)11-12-22-20(26)17(13-15-7-3-1-4-8-15)23-18(21(27)28)14-16-9-5-2-6-10-16/h1-10,17-18,23H,11-14H2,(H,22,26)(H,24,25)(H,27,28)/t17-,18-/m0/s1

InChIKey

WOVRTBFSWOVRST-ROUUACIJSA-N

Compound name

(2S)-2-[[(2S)-1-(2-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]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]+	385.17580	191.5
[M+Na]+	407.15774	191.1
[M-H]-	383.16124	193.8
[M+NH4]+	402.20234	199.4
[M+K]+	423.13168	188.5
[M+H-H2O]+	367.16578	182.3
[M+HCOO]-	429.16672	209.1
[M+CH3COO]-	443.18237	220.3
[M+Na-2H]-	405.14319	190.1
[M]+	384.16797	189.6
[M]-	384.16907	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.17580

191.5

[M+Na]+

407.15774

191.1

[M-H]-

383.16124

193.8

[M+NH4]+

402.20234

199.4

[M+K]+

423.13168

188.5

[M+H-H2O]+

367.16578

182.3

[M+HCOO]-

429.16672

209.1

[M+CH3COO]-

443.18237

220.3

[M+Na-2H]-

405.14319

190.1

[M]+

384.16797

189.6

[M]-

384.16907

189.6

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

Sch 32615

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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