PubChemLite - 1-pheg (C18H25N3O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H25N3O7S/c19-12(18(27)28)6-7-15(23)21-13(17(26)20-8-16(24)25)10-29-14(9-22)11-4-2-1-3-5-11/h1-5,12-14,22H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13-,14?/m0/s1

InChIKey

CZKKOKOXWRMXOQ-RFHHWMCGSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-hydroxy-1-phenylethyl)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]+	428.14861	198.0
[M+Na]+	450.13055	195.0
[M-H]-	426.13405	194.5
[M+NH4]+	445.17515	203.0
[M+K]+	466.10449	193.5
[M+H-H2O]+	410.13859	189.2
[M+HCOO]-	472.13953	206.9
[M+CH3COO]-	486.15518	227.1
[M+Na-2H]-	448.11600	191.5
[M]+	427.14078	196.7
[M]-	427.14188	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.14861

198.0

[M+Na]+

450.13055

195.0

[M-H]-

426.13405

194.5

[M+NH4]+

445.17515

203.0

[M+K]+

466.10449

193.5

[M+H-H2O]+

410.13859

189.2

[M+HCOO]-

472.13953

206.9

[M+CH3COO]-

486.15518

227.1

[M+Na-2H]-

448.11600

191.5

[M]+

427.14078

196.7

[M]-

427.14188

196.7

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

1-pheg

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe