CID 486586

Schembl8045432

Structural Information

Molecular Formula
C17H18N2O3S
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NC(C(=O)O)SC2=CC=CC=C2)N
InChI
InChI=1S/C17H18N2O3S/c18-14(11-12-7-3-1-4-8-12)15(20)19-16(17(21)22)23-13-9-5-2-6-10-13/h1-10,14,16H,11,18H2,(H,19,20)(H,21,22)/t14-,16?/m0/s1
InChIKey
SPZCZEGVALWUIT-LBAUFKAWSA-N
Compound name
2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-phenylsulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

330.10382 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11110 176.5
[M+Na]+ 353.09304 178.7
[M-H]- 329.09654 180.2
[M+NH4]+ 348.13764 188.0
[M+K]+ 369.06698 174.5
[M+H-H2O]+ 313.10108 168.1
[M+HCOO]- 375.10202 191.4
[M+CH3COO]- 389.11767 209.1
[M+Na-2H]- 351.07849 175.7
[M]+ 330.10327 174.8
[M]- 330.10437 174.8
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

patents stripe