CID 3402448

Myo-inositol, 1,3,5-o-methylidyne-2,4,6-tris-o-(phenylmethyl)-

Structural Information

Molecular Formula
C28H28O6
SMILES
C1=CC=C(C=C1)COC2C3C(C4C(C2OC(O3)O4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C28H28O6/c1-4-10-19(11-5-1)16-29-22-25-23(30-17-20-12-6-2-7-13-20)27-24(26(22)33-28(32-25)34-27)31-18-21-14-8-3-9-15-21/h1-15,22-28H,16-18H2
InChIKey
QIKGPDYILNCGHY-UHFFFAOYSA-N
Compound name
6,8,9-tris(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.1886 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.19588 196.0
[M+Na]+ 483.17782 195.6
[M-H]- 459.18132 201.4
[M+NH4]+ 478.22242 204.1
[M+K]+ 499.15176 196.4
[M+H-H2O]+ 443.18586 182.8
[M+HCOO]- 505.18680 200.0
[M+CH3COO]- 519.20245 201.5
[M+Na-2H]- 481.16327 204.7
[M]+ 460.18805 202.6
[M]- 460.18915 202.6
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

No patent data available for this compound.