CID 5495620

Schembl12051351

Structural Information

Molecular Formula
C15H19N3O5S
SMILES
CCOC(=O)CNC(=O)SC1=CC=CC=C1C(=O)N[C@@H](C)C(=O)N
InChI
InChI=1S/C15H19N3O5S/c1-3-23-12(19)8-17-15(22)24-11-7-5-4-6-10(11)14(21)18-9(2)13(16)20/h4-7,9H,3,8H2,1-2H3,(H2,16,20)(H,17,22)(H,18,21)/t9-/m0/s1
InChIKey
UOQJECXQLVULCZ-VIFPVBQESA-N
Compound name
ethyl 2-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl]sulfanylcarbonylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

353.10455 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.111826 182.4
[M+Na]+ 376.093768 184.4
[M-H]- 352.097274 184.4
[M+NH4]+ 371.138373 193.7
[M+K]+ 392.067708 182.8
[M+H-H2O]+ 336.101810 173.9
[M+HCOO]- 398.102751 198.4
[M+CH3COO]- 412.118401 218.0
[M+Na-2H]- 374.079216 179.1
[M]+ 353.10400142 184.3
[M]- 353.10509858 184.3
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