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: 5
Patents: 310.26202 Da
Monoisotopic Mass: 5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	311.26930	186.6
[M+Na]+	333.25124	188.0
[M-H]-	309.25474	186.2
[M+NH4]+	328.29584	209.8
[M+K]+	349.22518	181.3
[M+H-H2O]+	293.25928	183.9
[M+HCOO]-	355.26022	217.4
[M+CH3COO]-	369.27587	211.1
[M+Na-2H]-	331.23669	186.2
[M]+	310.26147	189.6
[M]-	310.26257	189.6

Literature stripe

literature stripe

Patent stripe

patents stripe