Ns00117712 (C19H27N3O8S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H27N3O8S/c1-19(2,12-6-4-3-5-7-12)29-30-31-11-14(17(26)21-10-16(24)25)22-15(23)9-8-13(20)18(27)28/h3-7,13-14H,8-11,20H2,1-2H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/t13-,14-/m0/s1

InChIKey

UNOPQFXKZSVJFM-KBPBESRZSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(2-phenylpropan-2-ylperoxysulfanyl)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]+	458.159176	203.1
[M+Na]+	480.141118	200.3
[M-H]-	456.144624	201.0
[M+NH4]+	475.185723	207.7
[M+K]+	496.115058	200.2
[M+H-H2O]+	440.149160	194.3
[M+HCOO]-	502.150101	213.0
[M+CH3COO]-	516.165751	233.5
[M+Na-2H]-	478.126566	199.7
[M]+	457.15135142	205.5
[M]-	457.15244858	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.159176

203.1

[M+Na]+

480.141118

200.3

[M-H]-

456.144624

201.0

[M+NH4]+

475.185723

207.7

[M+K]+

496.115058

200.2

[M+H-H2O]+

440.149160

194.3

[M+HCOO]-

502.150101

213.0

[M+CH3COO]-

516.165751

233.5

[M+Na-2H]-

478.126566

199.7

[M]+

457.15135142

205.5

[M]-

457.15244858

205.5

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

Ns00117712

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe