CID 11002018

Penaresidin b

Structural Information

Molecular Formula
C19H39NO3
SMILES
CC(C)C[C@H](CCCCCCCCCC[C@H]1[C@H]([C@@H](N1)CO)O)O
InChI
InChI=1S/C19H39NO3/c1-15(2)13-16(22)11-9-7-5-3-4-6-8-10-12-17-19(23)18(14-21)20-17/h15-23H,3-14H2,1-2H3/t16-,17-,18-,19+/m0/s1
InChIKey
GOJDAUFFWJKIPB-CADBVGFASA-N
Compound name
(2S,3R,4S)-2-(hydroxymethyl)-4-[(11S)-11-hydroxy-13-methyltetradecyl]azetidin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
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

literature stripe

Patent stripe

patents stripe