CID 497632

2-adamantyl-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-[3-(trifluoromethyl)phenyl]methanol

Structural Information

Molecular Formula
C25H32F3NO
SMILES
C1CC2(CCCN2C1)C(C3C4CC5CC(C4)CC3C5)(C6=CC(=CC=C6)C(F)(F)F)O
InChI
InChI=1S/C25H32F3NO/c26-25(27,28)21-5-1-4-20(15-21)24(30,23-6-2-8-29(23)9-3-7-23)22-18-11-16-10-17(13-18)14-19(22)12-16/h1,4-5,15-19,22,30H,2-3,6-14H2
InChIKey
DNVCNQSTFCNWQK-UHFFFAOYSA-N
Compound name
2-adamantyl-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-[3-(trifluoromethyl)phenyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

419.2436 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.25088 197.9
[M+Na]+ 442.23282 197.4
[M-H]- 418.23632 192.8
[M+NH4]+ 437.27742 216.5
[M+K]+ 458.20676 189.8
[M+H-H2O]+ 402.24086 187.3
[M+HCOO]- 464.24180 192.2
[M+CH3COO]- 478.25745 200.7
[M+Na-2H]- 440.21827 198.6
[M]+ 419.24305 189.7
[M]- 419.24415 189.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe