PubChemLite - L-lysine, n~2~-[(phenylmethoxy)carbonyl]-l-lysyl-, phenylmethyl ester (C27H38N4O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C27H38N4O5/c28-17-9-7-15-23(31-27(34)36-20-22-13-5-2-6-14-22)25(32)30-24(16-8-10-18-29)26(33)35-19-21-11-3-1-4-12-21/h1-6,11-14,23-24H,7-10,15-20,28-29H2,(H,30,32)(H,31,34)/t23-,24-/m0/s1

InChIKey

JXMFGMROSPWVMI-ZEQRLZLVSA-N

Compound name

benzyl (2S)-6-amino-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate

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]+	499.29148	223.4
[M+Na]+	521.27342	219.5
[M-H]-	497.27692	226.2
[M+NH4]+	516.31802	226.9
[M+K]+	537.24736	217.5
[M+H-H2O]+	481.28146	211.7
[M+HCOO]-	543.28240	242.6
[M+CH3COO]-	557.29805	250.0
[M+Na-2H]-	519.25887	219.2
[M]+	498.28365	223.4
[M]-	498.28475	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.29148

223.4

[M+Na]+

521.27342

219.5

[M-H]-

497.27692

226.2

[M+NH4]+

516.31802

226.9

[M+K]+

537.24736

217.5

[M+H-H2O]+

481.28146

211.7

[M+HCOO]-

543.28240

242.6

[M+CH3COO]-

557.29805

250.0

[M+Na-2H]-

519.25887

219.2

[M]+

498.28365

223.4

[M]-

498.28475

223.4

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

L-lysine, n~2~-[(phenylmethoxy)carbonyl]-l-lysyl-, phenylmethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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