PubChemLite - Ns00117639 (C19H25N3O7S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2C(O2)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C19H25N3O7S/c20-12(19(27)28)6-7-15(23)22-13(18(26)21-8-16(24)25)9-30-10-14-17(29-14)11-4-2-1-3-5-11/h1-5,12-14,17H,6-10,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/t12-,13-,14?,17?/m0/s1

InChIKey

QYYOHGIHNQSSFZ-YRFCHQJDSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(3-phenyloxiran-2-yl)methylsulfanyl]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]+	440.14861	189.5
[M+Na]+	462.13055	190.0
[M-H]-	438.13405	192.6
[M+NH4]+	457.17515	190.0
[M+K]+	478.10449	186.9
[M+H-H2O]+	422.13859	181.4
[M+HCOO]-	484.13953	200.9
[M+CH3COO]-	498.15518	232.5
[M+Na-2H]-	460.11600	186.3
[M]+	439.14078	194.0
[M]-	439.14188	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.14861

189.5

[M+Na]+

462.13055

190.0

[M-H]-

438.13405

192.6

[M+NH4]+

457.17515

190.0

[M+K]+

478.10449

186.9

[M+H-H2O]+

422.13859

181.4

[M+HCOO]-

484.13953

200.9

[M+CH3COO]-

498.15518

232.5

[M+Na-2H]-

460.11600

186.3

[M]+

439.14078

194.0

[M]-

439.14188

194.0

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

Ns00117639

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe