CID 9877196

Ps-519

Structural Information

Molecular Formula
C12H19NO4
SMILES
CCC[C@@H]1[C@H]2[C@](C(=O)O2)(NC1=O)[C@H](C(C)C)O
InChI
InChI=1S/C12H19NO4/c1-4-5-7-9-12(11(16)17-9,13-10(7)15)8(14)6(2)3/h6-9,14H,4-5H2,1-3H3,(H,13,15)/t7-,8+,9+,12-/m1/s1
InChIKey
KMXHEXRPYSXLRN-JDVQERKKSA-N
Compound name
(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

205
Patents

241.13141 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.138686 156.1
[M+Na]+ 264.120628 161.2
[M-H]- 240.124134 157.0
[M+NH4]+ 259.165233 168.0
[M+K]+ 280.094568 163.0
[M+H-H2O]+ 224.128670 147.3
[M+HCOO]- 286.129611 169.2
[M+CH3COO]- 300.145261 193.0
[M+Na-2H]- 262.106076 156.2
[M]+ 241.13086142 165.1
[M]- 241.13195858 165.1
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