CID 5280505

Latia luciferin

Structural Information

Molecular Formula

C₁₅H₂₄O₂

SMILES

CC1=C(C(CCC1)(C)C)CC/C(=C/OC=O)/C

InChI

InChI=1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+

InChIKey

MJURCEOLOMHLAX-ZRDIBKRKSA-N

Compound name

[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] formate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 97
Patents: 236.17763 Da
Monoisotopic Mass: 4.2
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]+	237.184906	155.9
[M+Na]+	259.166848	162.0
[M-H]-	235.170354	159.0
[M+NH4]+	254.211453	176.2
[M+K]+	275.140788	159.7
[M+H-H2O]+	219.174890	150.9
[M+HCOO]-	281.175831	175.5
[M+CH3COO]-	295.191481	194.5
[M+Na-2H]-	257.152296	157.8
[M]+	236.17708142	157.1
[M]-	236.17817858	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe