CID 85216671

Methyl 4,5,7,11-tetrahydroxy-2-methyl-2',10-dioxospiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-7-carboxylate

Structural Information

Molecular Formula
C16H20O10
SMILES
CC1CC(C2(C13CC(C(C24COC4=O)(C(=O)OC)O)OC(=O)C3O)O)O
InChI
InChI=1S/C16H20O10/c1-6-3-7(17)16(23)13(6)4-8(26-10(19)9(13)18)15(22,12(21)24-2)14(16)5-25-11(14)20/h6-9,17-18,22-23H,3-5H2,1-2H3
InChIKey
JTVRXANWSWLMEV-UHFFFAOYSA-N
Compound name
methyl 4,5,7,11-tetrahydroxy-2-methyl-2',10-dioxospiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.10565 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.112926 175.4
[M+Na]+ 395.094868 180.9
[M-H]- 371.098374 177.8
[M+NH4]+ 390.139473 187.7
[M+K]+ 411.068808 184.6
[M+H-H2O]+ 355.102910 170.5
[M+HCOO]- 417.103851 179.8
[M+CH3COO]- 431.119501 211.6
[M+Na-2H]- 393.080316 180.9
[M]+ 372.10510142 186.4
[M]- 372.10619858 186.4
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