CID 5490851

N-allyl levallorphan-bromide

Structural Information

Molecular Formula
C22H30NO
SMILES
C=CC[N+]1(CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O)CC=C
InChI
InChI=1S/C22H29NO/c1-3-12-23(13-4-2)14-11-22-10-6-5-7-19(22)21(23)15-17-8-9-18(24)16-20(17)22/h3-4,8-9,16,19,21H,1-2,5-7,10-15H2/p+1/t19-,21+,22+/m0/s1
InChIKey
IJAXKIVKIXWGGW-KSEOMHKRSA-O
Compound name
(1R,9R,10R)-17,17-bis(prop-2-enyl)-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.23273 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.24001 181.8
[M+Na]+ 347.22195 185.8
[M-H]- 323.22545 183.6
[M+NH4]+ 342.26655 200.0
[M+K]+ 363.19589 172.8
[M+H-H2O]+ 307.22999 174.8
[M+HCOO]- 369.23093 190.2
[M+CH3COO]- 383.24658 202.8
[M+Na-2H]- 345.20740 186.8
[M]+ 324.23218 173.4
[M]- 324.23328 173.4
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

No patent data available for this compound.