CID 5490068

Norbutorphanol

Structural Information

Molecular Formula
C16H21NO2
SMILES
C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3)C=C(C=C4)O)O
InChI
InChI=1S/C16H21NO2/c18-12-4-3-11-9-14-16(19)6-2-1-5-15(16,7-8-17-14)13(11)10-12/h3-4,10,14,17-19H,1-2,5-9H2/t14-,15+,16-/m1/s1
InChIKey
GJOVVPXDEXUSTC-OWCLPIDISA-N
Compound name
(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

74
Patents

259.15723 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.164506 162.2
[M+Na]+ 282.146448 167.2
[M-H]- 258.149954 162.0
[M+NH4]+ 277.191053 181.8
[M+K]+ 298.120388 161.2
[M+H-H2O]+ 242.154490 154.2
[M+HCOO]- 304.155431 170.1
[M+CH3COO]- 318.171081 170.6
[M+Na-2H]- 280.131896 168.5
[M]+ 259.15668142 152.8
[M]- 259.15777858 152.8
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