CID 4320947

2,2',2''-(methanetriyltris(benzene-4,1-diyloxymethanediyl))trioxirane

Structural Information

Molecular Formula
C28H28O6
SMILES
C1C(O1)COC2=CC=C(C=C2)C(C3=CC=C(C=C3)OCC4CO4)C5=CC=C(C=C5)OCC6CO6
InChI
InChI=1S/C28H28O6/c1-7-22(29-13-25-16-32-25)8-2-19(1)28(20-3-9-23(10-4-20)30-14-26-17-33-26)21-5-11-24(12-6-21)31-15-27-18-34-27/h1-12,25-28H,13-18H2
InChIKey
IGZBSJAMZHNHKE-UHFFFAOYSA-N
Compound name
2-[[4-[bis[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3463
Patents

460.1886 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.19588 197.7
[M+Na]+ 483.17782 199.1
[M-H]- 459.18132 210.8
[M+NH4]+ 478.22242 189.2
[M+K]+ 499.15176 204.1
[M+H-H2O]+ 443.18586 190.7
[M+HCOO]- 505.18680 209.7
[M+CH3COO]- 519.20245 201.4
[M+Na-2H]- 481.16327 196.3
[M]+ 460.18805 206.1
[M]- 460.18915 206.1
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

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