CID 5085227

Tricyclo(17.2.2.2(3,6))pentacosa-1(22),3(25),4,6(24),19(23),20-hexaen-7-one

Structural Information

Molecular Formula
C25H32O
SMILES
C1CCCCCC2=CC=C(CC3=CC=C(C=C3)C(=O)CCCCC1)C=C2
InChI
InChI=1S/C25H32O/c26-25-11-9-7-5-3-1-2-4-6-8-10-21-12-14-22(15-13-21)20-23-16-18-24(25)19-17-23/h12-19H,1-11,20H2
InChIKey
RXTZNEOGTUPVFY-UHFFFAOYSA-N
Compound name
tricyclo[17.2.2.23,6]pentacosa-1(21),3(25),4,6(24),19,22-hexaen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.24533 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.25261 198.0
[M+Na]+ 371.23455 188.0
[M-H]- 347.23805 176.0
[M+NH4]+ 366.27915 208.8
[M+K]+ 387.20849 187.8
[M+H-H2O]+ 331.24259 195.6
[M+HCOO]- 393.24353 189.1
[M+CH3COO]- 407.25918 193.8
[M+Na-2H]- 369.22000 202.0
[M]+ 348.24478 191.0
[M]- 348.24588 191.0
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.