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]+ 312.23218 173.6
[M+Na]+ 334.21412 175.7
[M-H]- 310.21762 177.8
[M+NH4]+ 329.25872 183.9
[M+K]+ 350.18806 172.9
[M+H-H2O]+ 294.22216 158.9
[M+HCOO]- 356.22310 181.3
[M+CH3COO]- 370.23875 180.9
[M+Na-2H]- 332.19957 175.7
[M]+ 311.22435 173.4
[M]- 311.22545 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.