CID 497631

Schembl9562327

Structural Information

Molecular Formula
C26H38N2O
SMILES
CN(C)C1=CC=C(C=C1)C(C2C3CC4CC(C3)CC2C4)(C56CCCN5CCC6)O
InChI
InChI=1S/C26H38N2O/c1-27(2)23-7-5-22(6-8-23)26(29,25-9-3-11-28(25)12-4-10-25)24-20-14-18-13-19(16-20)17-21(24)15-18/h5-8,18-21,24,29H,3-4,9-17H2,1-2H3
InChIKey
GPJLCUHHIYGSES-UHFFFAOYSA-N
Compound name
2-adamantyl-[4-(dimethylamino)phenyl]-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

394.2984 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.30568 188.1
[M+Na]+ 417.28762 185.3
[M-H]- 393.29112 187.2
[M+NH4]+ 412.33222 207.8
[M+K]+ 433.26156 179.8
[M+H-H2O]+ 377.29566 179.0
[M+HCOO]- 439.29660 187.8
[M+CH3COO]- 453.31225 192.2
[M+Na-2H]- 415.27307 189.4
[M]+ 394.29785 183.8
[M]- 394.29895 183.8
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