CID 10375517

7057-10-5

Structural Information

Molecular Formula
C9H12O5
SMILES
CC1(O[C@@H]2[C@@H]3[C@@H](CC(=O)O3)O[C@@H]2O1)C
InChI
InChI=1S/C9H12O5/c1-9(2)13-7-6-4(3-5(10)12-6)11-8(7)14-9/h4,6-8H,3H2,1-2H3/t4-,6+,7-,8-/m1/s1
InChIKey
YKKJYSDODXHPRR-PXBUCIJWSA-N
Compound name
(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

200.06847 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.07575 137.6
[M+Na]+ 223.05769 147.2
[M-H]- 199.06119 145.6
[M+NH4]+ 218.10229 160.8
[M+K]+ 239.03163 150.1
[M+H-H2O]+ 183.06573 137.9
[M+HCOO]- 245.06667 155.2
[M+CH3COO]- 259.08232 152.6
[M+Na-2H]- 221.04314 143.2
[M]+ 200.06792 142.1
[M]- 200.06902 142.1
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

patents stripe