CID 10995775

Myo-inositol, 1,2,4,5,6-pentakis-o-(phenylmethyl)-

Structural Information

Molecular Formula
C41H42O6
SMILES
C1=CC=C(C=C1)CO[C@@H]2[C@H](C([C@H]([C@H](C2O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C41H42O6/c42-36-37(43-26-31-16-6-1-7-17-31)39(45-28-33-20-10-3-11-21-33)41(47-30-35-24-14-5-15-25-35)40(46-29-34-22-12-4-13-23-34)38(36)44-27-32-18-8-2-9-19-32/h1-25,36-42H,26-30H2/t36?,37-,38-,39-,40+,41?/m0/s1
InChIKey
PLKAJAVHVAUNLR-SSQMOOACSA-N
Compound name
(2S,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

630.29816 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.30544 265.2
[M+Na]+ 653.28738 282.1
[M+NH4]+ 648.33198 271.5
[M+K]+ 669.26132 269.2
[M-H]- 629.29088 277.6
[M+Na-2H]- 651.27283 277.6
[M]+ 630.29761 271.5
[M]- 630.29871 271.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe