PubChemLite - N-(3-phenyl-2-sulfanylpropanoyl)phenylalanylalanine (C21H24N2O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)S

InChI

InChI=1S/C21H24N2O4S/c1-14(21(26)27)22-19(24)17(12-15-8-4-2-5-9-15)23-20(25)18(28)13-16-10-6-3-7-11-16/h2-11,14,17-18,28H,12-13H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t14-,17-,18+/m0/s1

InChIKey

CNILVMARPONFBX-JCGIZDLHSA-N

Compound name

(2S)-2-[[(2S)-3-phenyl-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic 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]+	401.15298	196.1
[M+Na]+	423.13492	195.9
[M-H]-	399.13842	199.6
[M+NH4]+	418.17952	204.6
[M+K]+	439.10886	192.7
[M+H-H2O]+	383.14296	187.2
[M+HCOO]-	445.14390	208.6
[M+CH3COO]-	459.15955	224.0
[M+Na-2H]-	421.12037	192.5
[M]+	400.14515	196.2
[M]-	400.14625	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.15298

196.1

[M+Na]+

423.13492

195.9

[M-H]-

399.13842

199.6

[M+NH4]+

418.17952

204.6

[M+K]+

439.10886

192.7

[M+H-H2O]+

383.14296

187.2

[M+HCOO]-

445.14390

208.6

[M+CH3COO]-

459.15955

224.0

[M+Na-2H]-

421.12037

192.5

[M]+

400.14515

196.2

[M]-

400.14625

196.2

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

N-(3-phenyl-2-sulfanylpropanoyl)phenylalanylalanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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