CID 9804450

Butorphan

Structural Information

Molecular Formula
C21H29NO
SMILES
C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CC5CCC5
InChI
InChI=1S/C21H29NO/c23-17-8-7-16-12-20-18-6-1-2-9-21(18,19(16)13-17)10-11-22(20)14-15-4-3-5-15/h7-8,13,15,18,20,23H,1-6,9-12,14H2/t18-,20+,21+/m0/s1
InChIKey
YSTAPDGDOHWKQR-CEWLAPEOSA-N
Compound name
(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[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

22
References

229
Patents

311.2249 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.232176 173.6
[M+Na]+ 334.214118 175.7
[M-H]- 310.217624 177.8
[M+NH4]+ 329.258723 183.9
[M+K]+ 350.188058 172.9
[M+H-H2O]+ 294.222160 158.9
[M+HCOO]- 356.223101 181.3
[M+CH3COO]- 370.238751 180.9
[M+Na-2H]- 332.199566 175.7
[M]+ 311.22435142 173.4
[M]- 311.22544858 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

literature stripe

Patent stripe

patents stripe