CID 316732

Nsc245091

Structural Information

Molecular Formula
C22H28O2
SMILES
C1CCC(CC1)C2C3(O2)CC4(CCC5(CC4)C6(O5)C=CC=C6)C=C3
InChI
InChI=1S/C22H28O2/c1-2-6-17(7-3-1)18-20(23-18)13-10-19(16-20)11-14-22(15-12-19)21(24-22)8-4-5-9-21/h4-5,8-10,13,17-18H,1-3,6-7,11-12,14-16H2
InChIKey
LBCZHMAMCHADHC-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2,14-dioxatetraspiro[2.1.2.0.49.18.25.23]octadeca-10,12,17-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

324.20892 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.21620 178.3
[M+Na]+ 347.19814 183.8
[M-H]- 323.20164 191.5
[M+NH4]+ 342.24274 189.2
[M+K]+ 363.17208 188.7
[M+H-H2O]+ 307.20618 174.5
[M+HCOO]- 369.20712 187.5
[M+CH3COO]- 383.22277 186.6
[M+Na-2H]- 345.18359 179.4
[M]+ 324.20837 177.8
[M]- 324.20947 177.8
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.