CID 129320397

(2r)-3-{[1-(5,6-dihydropyridin-2-yl)-2-hydroxy-2-{3-[(1e)-prop-1-en-1-yl]oxiran-2-yl}ethyl]sulfanyl}-2-acetamidopropanoate

Structural Information

Molecular Formula
C17H24N2O5S
SMILES
C/C=C/C1C(O1)C(C(C2=NCCC=C2)SC[C@@H](C(=O)O)NC(=O)C)O
InChI
InChI=1S/C17H24N2O5S/c1-3-6-13-15(24-13)14(21)16(11-7-4-5-8-18-11)25-9-12(17(22)23)19-10(2)20/h3-4,6-7,12-16,21H,5,8-9H2,1-2H3,(H,19,20)(H,22,23)/b6-3+/t12-,13?,14?,15?,16?/m0/s1
InChIKey
WBBKWDKUHBJMHH-IFDKKLSGSA-N
Compound name
(2R)-2-acetamido-3-[1-(2,3-dihydropyridin-6-yl)-2-hydroxy-2-[3-[(E)-prop-1-enyl]oxiran-2-yl]ethyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

368.1406 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.147876 179.8
[M+Na]+ 391.129818 182.8
[M-H]- 367.133324 182.5
[M+NH4]+ 386.174423 183.2
[M+K]+ 407.103758 179.1
[M+H-H2O]+ 351.137860 172.0
[M+HCOO]- 413.138801 188.5
[M+CH3COO]- 427.154451 215.0
[M+Na-2H]- 389.115266 176.3
[M]+ 368.14005142 183.6
[M]- 368.14114858 183.6
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.