CID 3298345

Tricyclo(13.2.2.2(6,9))heneicosa-1(18),6(21),7,9(20),15(19),16-hexaene

Structural Information

Molecular Formula
C21H26
SMILES
C1CCC2=CC=C(CCCCC3=CC=C(CC1)C=C3)C=C2
InChI
InChI=1S/C21H26/c1-2-6-18-10-14-20(15-11-18)8-4-5-9-21-16-12-19(7-3-1)13-17-21/h10-17H,1-9H2
InChIKey
JWLNOYBWELCTKM-UHFFFAOYSA-N
Compound name
tricyclo[13.2.2.26,9]henicosa-1(18),6,8,15(19),16,20-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.20346 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.21074 176.2
[M+Na]+ 301.19268 169.6
[M-H]- 277.19618 154.8
[M+NH4]+ 296.23728 188.0
[M+K]+ 317.16662 170.7
[M+H-H2O]+ 261.20072 176.9
[M+HCOO]- 323.20166 172.5
[M+CH3COO]- 337.21731 175.1
[M+Na-2H]- 299.17813 182.9
[M]+ 278.20291 169.4
[M]- 278.20401 169.4
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.