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]+ 369.14788 184.3
[M+Na]+ 391.12982 191.2
[M+NH4]+ 386.17442 188.3
[M+K]+ 407.10376 189.3
[M-H]- 367.13332 191.1
[M+Na-2H]- 389.11527 186.9
[M]+ 368.14005 188.1
[M]- 368.14115 188.1
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.