CID 19966525

Schembl49853

Structural Information

Molecular Formula
C28H32O4
SMILES
C1C2CC(C1C3C2CC(C3)C4=CC=CC=C4OCC5CO5)C6=CC=CC=C6OCC7CO7
InChI
InChI=1S/C28H32O4/c1-3-7-27(31-15-19-13-29-19)21(5-1)17-9-23-18-11-24(26(12-18)25(23)10-17)22-6-2-4-8-28(22)32-16-20-14-30-20/h1-8,17-20,23-26H,9-16H2
InChIKey
GXVFTWIOEXXVPU-UHFFFAOYSA-N
Compound name
2-[[2-[4-[2-(oxiran-2-ylmethoxy)phenyl]-8-tricyclo[5.2.1.02,6]decanyl]phenoxy]methyl]oxirane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

304
Patents

432.23007 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.23735 183.1
[M+Na]+ 455.21929 188.7
[M-H]- 431.22279 197.4
[M+NH4]+ 450.26389 187.2
[M+K]+ 471.19323 186.8
[M+H-H2O]+ 415.22733 180.2
[M+HCOO]- 477.22827 195.5
[M+CH3COO]- 491.24392 191.2
[M+Na-2H]- 453.20474 179.3
[M]+ 432.22952 189.7
[M]- 432.23062 189.7
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

No patent data available for this compound.