CID 5492363

108906-59-8

Structural Information

Molecular Formula
C19H20N2O4S
SMILES
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](C(=O)O)SC2=CC=CC=C2
InChI
InChI=1S/C19H20N2O4S/c1-13(22)20-16(12-14-8-4-2-5-9-14)17(23)21-18(19(24)25)26-15-10-6-3-7-11-15/h2-11,16,18H,12H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t16-,18-/m0/s1
InChIKey
ZIRMREOJJGMRIJ-WMZOPIPTSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-phenylsulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

372.11438 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.12166 187.5
[M+Na]+ 395.10360 188.5
[M-H]- 371.10710 191.4
[M+NH4]+ 390.14820 197.3
[M+K]+ 411.07754 185.1
[M+H-H2O]+ 355.11164 178.7
[M+HCOO]- 417.11258 201.7
[M+CH3COO]- 431.12823 217.2
[M+Na-2H]- 393.08905 185.9
[M]+ 372.11383 187.5
[M]- 372.11493 187.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe