CID 131028

Jietacin a

Structural Information

Molecular Formula
C18H34N2O2
SMILES
CC(C)CCCCCC(=O)CCCCCCCN=[N+](C=C)[O-]
InChI
InChI=1S/C18H34N2O2/c1-4-20(22)19-16-12-7-5-6-10-14-18(21)15-11-8-9-13-17(2)3/h4,17H,1,5-16H2,2-3H3
InChIKey
BKQGCLAUQLABKR-UHFFFAOYSA-N
Compound name
ethenyl-(14-methyl-8-oxopentadecyl)imino-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

6
Patents

310.26202 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.269296 186.6
[M+Na]+ 333.251238 188.0
[M-H]- 309.254744 186.2
[M+NH4]+ 328.295843 209.8
[M+K]+ 349.225178 181.3
[M+H-H2O]+ 293.259280 183.9
[M+HCOO]- 355.260221 217.3
[M+CH3COO]- 369.275871 211.1
[M+Na-2H]- 331.236686 186.2
[M]+ 310.26147142 189.6
[M]- 310.26256858 189.6
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