PubChemLite - L-cysteine, n2,n6-bis[(phenylmethoxy)carbonyl]lysyl-s-(phenylmethyl)-, methyl ester (C33H39N3O7S)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@H](CSCC1=CC=CC=C1)NC(=O)C(CCCCNC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C33H39N3O7S/c1-41-31(38)29(24-44-23-27-17-9-4-10-18-27)35-30(37)28(36-33(40)43-22-26-15-7-3-8-16-26)19-11-12-20-34-32(39)42-21-25-13-5-2-6-14-25/h2-10,13-18,28-29H,11-12,19-24H2,1H3,(H,34,39)(H,35,37)(H,36,40)/t28?,29-/m0/s1

InChIKey

RHDZYPHKLKDGNV-XIJSCUBXSA-N

Compound name

methyl (2R)-3-benzylsulfanyl-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]propanoate

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]+	622.25813	249.0
[M+Na]+	644.24007	243.3
[M-H]-	620.24357	254.6
[M+NH4]+	639.28467	247.7
[M+K]+	660.21401	241.0
[M+H-H2O]+	604.24811	236.2
[M+HCOO]-	666.24905	261.9
[M+CH3COO]-	680.26470	264.7
[M+Na-2H]-	642.22552	245.4
[M]+	621.25030	254.2
[M]-	621.25140	254.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.25813

249.0

[M+Na]+

644.24007

243.3

[M-H]-

620.24357

254.6

[M+NH4]+

639.28467

247.7

[M+K]+

660.21401

241.0

[M+H-H2O]+

604.24811

236.2

[M+HCOO]-

666.24905

261.9

[M+CH3COO]-

680.26470

264.7

[M+Na-2H]-

642.22552

245.4

[M]+

621.25030

254.2

[M]-

621.25140

254.2

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

L-cysteine, n2,n6-bis[(phenylmethoxy)carbonyl]lysyl-s-(phenylmethyl)-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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