Ns00117199 (C19H33N3O8S)

Structural Information

Molecular Formula

SMILES

CCCCCC(C(CC=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O

InChI

InChI=1S/C19H33N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h9,12-15,24H,2-8,10-11,20H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t12-,13-,14?,15?/m0/s1

InChIKey

NOKRNJLENDLSKM-HESLUPGFSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(4-hydroxy-1-oxononan-3-yl)sulfanyl-1-oxopropan-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]+	464.206096	214.9
[M+Na]+	486.188038	222.9
[M-H]-	462.191544	219.1
[M+NH4]+	481.232643	218.3
[M+K]+	502.161978	217.5
[M+H-H2O]+	446.196080	213.6
[M+HCOO]-	508.197021	202.1
[M+CH3COO]-	522.212671	236.1
[M+Na-2H]-	484.173486	204.5
[M]+	463.19827142	205.9
[M]-	463.19936858	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.206096

214.9

[M+Na]+

486.188038

222.9

[M-H]-

462.191544

219.1

[M+NH4]+

481.232643

218.3

[M+K]+

502.161978

217.5

[M+H-H2O]+

446.196080

213.6

[M+HCOO]-

508.197021

202.1

[M+CH3COO]-

522.212671

236.1

[M+Na-2H]-

484.173486

204.5

[M]+

463.19827142

205.9

[M]-

463.19936858

205.9

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

Ns00117199

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe