CID 42608370

Penaresidin a

Structural Information

Molecular Formula
C19H39NO3
SMILES
CCC(C)[C@H](CCCCCCCCCC[C@H]1[C@H]([C@@H](N1)CO)O)O
InChI
InChI=1S/C19H39NO3/c1-3-15(2)18(22)13-11-9-7-5-4-6-8-10-12-16-19(23)17(14-21)20-16/h15-23H,3-14H2,1-2H3/t15?,16-,17-,18-,19+/m0/s1
InChIKey
VVMSPNITCDMCDP-IQYADAHOSA-N
Compound name
(2S,3R,4S)-2-(hydroxymethyl)-4-[(11S)-11-hydroxy-12-methyltetradecyl]azetidin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.293 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.30028 195.0
[M+Na]+ 352.28222 193.9
[M-H]- 328.28572 189.5
[M+NH4]+ 347.32682 198.5
[M+K]+ 368.25616 192.6
[M+H-H2O]+ 312.29026 182.1
[M+HCOO]- 374.29120 203.8
[M+CH3COO]- 388.30685 209.2
[M+Na-2H]- 350.26767 188.3
[M]+ 329.29245 203.0
[M]- 329.29355 203.0
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.