CID 139594921

N5-formylpalustridiene

Structural Information

Molecular Formula
C18H31N3O2
SMILES
CC/C=C\C/C=C\[C@@H]1CC(=O)NCCCCN(CCCN1)C=O
InChI
InChI=1S/C18H31N3O2/c1-2-3-4-5-6-10-17-15-18(23)20-11-7-8-13-21(16-22)14-9-12-19-17/h3-4,6,10,16-17,19H,2,5,7-9,11-15H2,1H3,(H,20,23)/b4-3-,10-6-/t17-/m1/s1
InChIKey
FLCIFMWYBHXPJG-CVRKVALTSA-N
Compound name
(6S)-6-[(1Z,4Z)-hepta-1,4-dienyl]-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.24164 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.248916 182.7
[M+Na]+ 344.230858 184.1
[M-H]- 320.234364 175.5
[M+NH4]+ 339.275463 188.4
[M+K]+ 360.204798 178.7
[M+H-H2O]+ 304.238900 176.7
[M+HCOO]- 366.239841 191.0
[M+CH3COO]- 380.255491 195.6
[M+Na-2H]- 342.216306 179.2
[M]+ 321.24109142 170.5
[M]- 321.24218858 170.5
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

No patent data available for this compound.