CID 7021869

57912-35-3

Structural Information

Molecular Formula
C19H19NO6S
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CSC(=O)OCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C19H19NO6S/c21-17(22)16(20-18(23)25-11-14-7-3-1-4-8-14)13-27-19(24)26-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKey
PXKPRICKEUGRRR-INIZCTEOSA-N
Compound name
(2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

389.09332 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.100596 190.6
[M+Na]+ 412.082538 192.5
[M-H]- 388.086044 194.5
[M+NH4]+ 407.127143 200.1
[M+K]+ 428.056478 189.7
[M+H-H2O]+ 372.090580 181.6
[M+HCOO]- 434.091521 205.3
[M+CH3COO]- 448.107171 214.0
[M+Na-2H]- 410.067986 189.7
[M]+ 389.09277142 194.5
[M]- 389.09386858 194.5
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