CID 9999186

Penazetidine a

Structural Information

Molecular Formula
C23H47NO2
SMILES
CCCCCCC(C)CCCCCCCCCCC[C@H]1[C@H]([C@@H](N1)CO)O
InChI
InChI=1S/C23H47NO2/c1-3-4-5-13-16-20(2)17-14-11-9-7-6-8-10-12-15-18-21-23(26)22(19-25)24-21/h20-26H,3-19H2,1-2H3/t20?,21-,22-,23+/m0/s1
InChIKey
MXSVVKSZJQKNBC-AVAPBHFXSA-N
Compound name
(2S,3R,4S)-2-(hydroxymethyl)-4-(12-methyloctadecyl)azetidin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

369.3607 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.36798 207.1
[M+Na]+ 392.34992 205.4
[M-H]- 368.35342 202.3
[M+NH4]+ 387.39452 210.0
[M+K]+ 408.32386 202.8
[M+H-H2O]+ 352.35796 193.7
[M+HCOO]- 414.35890 217.0
[M+CH3COO]- 428.37455 220.2
[M+Na-2H]- 390.33537 200.3
[M]+ 369.36015 217.8
[M]- 369.36125 217.8
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