CID 23844047

Dihydroplumericinic acid

Structural Information

Molecular Formula

C₁₄H₁₄O₆

SMILES

CCC1C2[C@@]3(C=C[C@H]4[C@@H]3[C@@H](O2)OC=C4C(=O)O)OC1=O

InChI

InChI=1S/C14H14O6/c1-2-6-10-14(20-12(6)17)4-3-7-8(11(15)16)5-18-13(19-10)9(7)14/h3-7,9-10,13H,2H2,1H3,(H,15,16)/t6?,7-,9-,10?,13-,14+/m1/s1

InChIKey

GRJLGDWPUYQSHL-LOJYNRMOSA-N

Compound name

(1S,4S,8R,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 278.07904 Da
Monoisotopic Mass: 0.7
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]+	279.086316	156.7
[M+Na]+	301.068258	165.2
[M-H]-	277.071764	164.0
[M+NH4]+	296.112863	178.3
[M+K]+	317.042198	165.7
[M+H-H2O]+	261.076300	155.9
[M+HCOO]-	323.077241	171.7
[M+CH3COO]-	337.092891	169.8
[M+Na-2H]-	299.053706	159.4
[M]+	278.07849142	161.9
[M]-	278.07958858	161.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.