CID 16216949

D-chiro-inositol, 3-o-methyl-1,2:5,6-bis-o-(1-methylethylidene)-

Structural Information

Molecular Formula
C13H22O6
SMILES
CC1(O[C@@H]2[C@H]([C@@H]([C@@H]3[C@H]([C@@H]2O1)OC(O3)(C)C)OC)O)C
InChI
InChI=1S/C13H22O6/c1-12(2)16-8-6(14)7(15-5)9-11(10(8)18-12)19-13(3,4)17-9/h6-11,14H,1-5H3/t6-,7-,8+,9+,10+,11+/m0/s1
InChIKey
IPNUFAHKROGNMZ-HGQQYVGVSA-N
Compound name
(1R,2R,6R,7S,8S,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

274.14163 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.14891 156.8
[M+Na]+ 297.13085 165.9
[M-H]- 273.13435 163.5
[M+NH4]+ 292.17545 177.2
[M+K]+ 313.10479 168.4
[M+H-H2O]+ 257.13889 156.1
[M+HCOO]- 319.13983 169.3
[M+CH3COO]- 333.15548 197.4
[M+Na-2H]- 295.11630 162.1
[M]+ 274.14108 162.2
[M]- 274.14218 162.2
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