PubChemLite - L-cysteine, n-[(phenylmethoxy)carbonyl]-l-valyl-s-(phenylmethyl)- (C23H28N2O5S)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)O)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C23H28N2O5S/c1-16(2)20(25-23(29)30-13-17-9-5-3-6-10-17)21(26)24-19(22(27)28)15-31-14-18-11-7-4-8-12-18/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)/t19-,20-/m0/s1

InChIKey

MSFHACBCTOGLTA-PMACEKPBSA-N

Compound name

(2R)-3-benzylsulfanyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]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]+	445.17918	207.6
[M+Na]+	467.16112	206.3
[M-H]-	443.16462	210.7
[M+NH4]+	462.20572	214.3
[M+K]+	483.13506	203.5
[M+H-H2O]+	427.16916	198.1
[M+HCOO]-	489.17010	219.6
[M+CH3COO]-	503.18575	231.3
[M+Na-2H]-	465.14657	203.4
[M]+	444.17135	209.7
[M]-	444.17245	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.17918

207.6

[M+Na]+

467.16112

206.3

[M-H]-

443.16462

210.7

[M+NH4]+

462.20572

214.3

[M+K]+

483.13506

203.5

[M+H-H2O]+

427.16916

198.1

[M+HCOO]-

489.17010

219.6

[M+CH3COO]-

503.18575

231.3

[M+Na-2H]-

465.14657

203.4

[M]+

444.17135

209.7

[M]-

444.17245

209.7

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

L-cysteine, n-[(phenylmethoxy)carbonyl]-l-valyl-s-(phenylmethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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