CID 3060681

78219-55-3

Structural Information

Molecular Formula
C25H32BrNO
SMILES
CC(C)(C)C1(CCN(CC1)CC2C3=CC=CC=C3CCC4=C2C=C(C=C4)Br)O
InChI
InChI=1S/C25H32BrNO/c1-24(2,3)25(28)12-14-27(15-13-25)17-23-21-7-5-4-6-18(21)8-9-19-10-11-20(26)16-22(19)23/h4-7,10-11,16,23,28H,8-9,12-15,17H2,1-3H3
InChIKey
TZXGMZSFQAFIAT-UHFFFAOYSA-N
Compound name
1-[(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]-4-tert-butylpiperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

441.16672 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.17400 205.6
[M+Na]+ 464.15594 212.2
[M-H]- 440.15944 213.2
[M+NH4]+ 459.20054 220.0
[M+K]+ 480.12988 202.7
[M+H-H2O]+ 424.16398 204.5
[M+HCOO]- 486.16492 213.7
[M+CH3COO]- 500.18057 214.0
[M+Na-2H]- 462.14139 208.1
[M]+ 441.16617 216.6
[M]- 441.16727 216.6
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

patents stripe