CID 5458646

7e-mycosinyl acetate

Structural Information

Molecular Formula
C15H12O4
SMILES
CC#CC#C/C=C/1\C=CC2(O1)C(C=CO2)OC(=O)C
InChI
InChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/b13-7+
InChIKey
XQVRVLVORPSYNU-NTUHNPAUSA-N
Compound name
[(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

256.07355 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.08083 164.0
[M+Na]+ 279.06277 176.1
[M-H]- 255.06627 167.5
[M+NH4]+ 274.10737 177.1
[M+K]+ 295.03671 169.0
[M+H-H2O]+ 239.07081 149.9
[M+HCOO]- 301.07175 172.4
[M+CH3COO]- 315.08740 212.9
[M+Na-2H]- 277.04822 163.9
[M]+ 256.07300 157.5
[M]- 256.07410 157.5
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