CID 42608142

Emmotin a

Structural Information

Molecular Formula
C16H22O4
SMILES
CC1=C2C[C@@H]([C@H](C(=O)C2=C(C=C1)COC)O)C(C)(C)O
InChI
InChI=1S/C16H22O4/c1-9-5-6-10(8-20-4)13-11(9)7-12(16(2,3)19)14(17)15(13)18/h5-6,12,14,17,19H,7-8H2,1-4H3/t12-,14+/m0/s1
InChIKey
GRTATZFIZSZURL-GXTWGEPZSA-N
Compound name
(2R,3S)-2-hydroxy-3-(2-hydroxypropan-2-yl)-8-(methoxymethyl)-5-methyl-3,4-dihydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1518 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.15908 163.8
[M+Na]+ 301.14102 171.7
[M-H]- 277.14452 165.9
[M+NH4]+ 296.18562 180.6
[M+K]+ 317.11496 168.5
[M+H-H2O]+ 261.14906 158.8
[M+HCOO]- 323.15000 179.3
[M+CH3COO]- 337.16565 199.5
[M+Na-2H]- 299.12647 166.4
[M]+ 278.15125 165.1
[M]- 278.15235 165.1
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.