PubChemLite - Schembl11875270 (C19H27N3O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C19H27N3O6S/c20-14(19(27)28)8-9-16(23)22-15(18(26)21-11-17(24)25)12-29-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/t14-,15-/m0/s1

InChIKey

XXFHHLLTANPROX-GJZGRUSLSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(3-phenylpropylsulfanyl)propan-2-yl]amino]-5-oxopentanoic 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]+	426.16933	200.3
[M+Na]+	448.15127	197.9
[M-H]-	424.15477	198.1
[M+NH4]+	443.19587	206.4
[M+K]+	464.12521	195.4
[M+H-H2O]+	408.15931	191.2
[M+HCOO]-	470.16025	211.2
[M+CH3COO]-	484.17590	228.6
[M+Na-2H]-	446.13672	194.5
[M]+	425.16150	200.4
[M]-	425.16260	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.16933

200.3

[M+Na]+

448.15127

197.9

[M-H]-

424.15477

198.1

[M+NH4]+

443.19587

206.4

[M+K]+

464.12521

195.4

[M+H-H2O]+

408.15931

191.2

[M+HCOO]-

470.16025

211.2

[M+CH3COO]-

484.17590

228.6

[M+Na-2H]-

446.13672

194.5

[M]+

425.16150

200.4

[M]-

425.16260

200.4

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

Schembl11875270

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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