CID 3060733

78232-11-8

Structural Information

Molecular Formula
C25H32ClNO
SMILES
CC(C)(C)C1(CCN(CC1)CC2C3=C(CCC4=CC=CC=C24)C=C(C=C3)Cl)O
InChI
InChI=1S/C25H32ClNO/c1-24(2,3)25(28)12-14-27(15-13-25)17-23-21-7-5-4-6-18(21)8-9-19-16-20(26)10-11-22(19)23/h4-7,10-11,16,23,28H,8-9,12-15,17H2,1-3H3
InChIKey
XWFOJPIFACWRBU-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]piperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

397.21725 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.22453 199.8
[M+Na]+ 420.20647 205.7
[M-H]- 396.20997 205.1
[M+NH4]+ 415.25107 213.3
[M+K]+ 436.18041 201.6
[M+H-H2O]+ 380.21451 191.8
[M+HCOO]- 442.21545 205.7
[M+CH3COO]- 456.23110 207.1
[M+Na-2H]- 418.19192 201.6
[M]+ 397.21670 195.0
[M]- 397.21780 195.0
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

patents stripe