CID 5492363

N-ac-psp

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

9
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.