CID 280989

L-chiro-inositol, 1,2:5,6-bis-o-(1-methylethylidene)-

Structural Information

Molecular Formula
C12H20O6
SMILES
CC1(OC2C(C(C3C(C2O1)OC(O3)(C)C)O)O)C
InChI
InChI=1S/C12H20O6/c1-11(2)15-7-5(13)6(14)8-10(9(7)17-11)18-12(3,4)16-8/h5-10,13-14H,1-4H3
InChIKey
ZQZGHZYIHMUHSI-UHFFFAOYSA-N
Compound name
4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane-7,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

260.12598 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.13326 153.4
[M+Na]+ 283.11520 162.6
[M-H]- 259.11870 159.0
[M+NH4]+ 278.15980 173.7
[M+K]+ 299.08914 164.4
[M+H-H2O]+ 243.12324 153.1
[M+HCOO]- 305.12418 164.7
[M+CH3COO]- 319.13983 192.4
[M+Na-2H]- 281.10065 158.8
[M]+ 260.12543 156.9
[M]- 260.12653 156.9
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