CID 36381

3-hydroxy-4-benzyl-4-azahexacyclo(5.4.1.0(2,6).0(3,10).0(5,9).0(8,11))dodecane

Structural Information

Molecular Formula
C18H19NO
SMILES
C1C2C3C4C1C5C2C6C3C4C5(N6CC7=CC=CC=C7)O
InChI
InChI=1S/C18H19NO/c20-18-15-10-6-9-11-12(10)16(18)14(11)17(13(9)15)19(18)7-8-4-2-1-3-5-8/h1-5,9-17,20H,6-7H2
InChIKey
YSEXVIPNIGQQMN-UHFFFAOYSA-N
Compound name
5-benzyl-5-azahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

0
Patents

265.14667 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.153946 157.9
[M+Na]+ 288.135888 161.9
[M-H]- 264.139394 163.3
[M+NH4]+ 283.180493 183.9
[M+K]+ 304.109828 160.2
[M+H-H2O]+ 248.143930 154.2
[M+HCOO]- 310.144871 169.5
[M+CH3COO]- 324.160521 168.3
[M+Na-2H]- 286.121336 154.4
[M]+ 265.14612142 173.9
[M]- 265.14721858 173.9
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

No patent data available for this compound.