CID 497626

Schembl9562251

Structural Information

Molecular Formula
C25H35NO
SMILES
CC1=CC=C(C=C1)C(C2C3CC4CC(C3)CC2C4)(C56CCCN5CCC6)O
InChI
InChI=1S/C25H35NO/c1-17-4-6-22(7-5-17)25(27,24-8-2-10-26(24)11-3-9-24)23-20-13-18-12-19(15-20)16-21(23)14-18/h4-7,18-21,23,27H,2-3,8-16H2,1H3
InChIKey
NWYQRWKFYMALPI-UHFFFAOYSA-N
Compound name
2-adamantyl-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-(4-methylphenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

365.27185 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.27913 183.9
[M+Na]+ 388.26107 182.6
[M-H]- 364.26457 182.3
[M+NH4]+ 383.30567 204.6
[M+K]+ 404.23501 175.6
[M+H-H2O]+ 348.26911 174.9
[M+HCOO]- 410.27005 182.7
[M+CH3COO]- 424.28570 188.5
[M+Na-2H]- 386.24652 185.1
[M]+ 365.27130 178.8
[M]- 365.27240 178.8
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