CID 496148

Nsc680541

Structural Information

Molecular Formula
C11H14O7
SMILES
CC(=O)OC1(C2C(COC1(C(=O)O2)O)O)CC=C
InChI
InChI=1S/C11H14O7/c1-3-4-10(18-6(2)12)8-7(13)5-16-11(10,15)9(14)17-8/h3,7-8,13,15H,1,4-5H2,2H3
InChIKey
AAVGWAACBKBXKH-UHFFFAOYSA-N
Compound name
(1,4-dihydroxy-7-oxo-8-prop-2-enyl-2,6-dioxabicyclo[3.2.1]octan-8-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.07394 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.08122 149.5
[M+Na]+ 281.06316 157.7
[M-H]- 257.06666 151.2
[M+NH4]+ 276.10776 169.9
[M+K]+ 297.03710 158.3
[M+H-H2O]+ 241.07120 147.5
[M+HCOO]- 303.07214 163.8
[M+CH3COO]- 317.08779 188.6
[M+Na-2H]- 279.04861 156.2
[M]+ 258.07339 153.1
[M]- 258.07449 153.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.