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 179.8
[M+Na]+ 391.12982 182.8
[M-H]- 367.13332 182.5
[M+NH4]+ 386.17442 183.2
[M+K]+ 407.10376 179.1
[M+H-H2O]+ 351.13786 172.0
[M+HCOO]- 413.13880 188.5
[M+CH3COO]- 427.15445 215.0
[M+Na-2H]- 389.11527 176.3
[M]+ 368.14005 183.6
[M]- 368.14115 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.