CID 441278

Pentazocine

Structural Information

Molecular Formula
C19H27NO
SMILES
C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC=C(C)C)C)C=C(C=C3)O
InChI
InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1
InChIKey
VOKSWYLNZZRQPF-GDIGMMSISA-N
Compound name
(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

2622
References

56639
Patents

285.20926 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.21654 171.7
[M+Na]+ 308.19848 178.0
[M-H]- 284.20198 172.0
[M+NH4]+ 303.24308 190.6
[M+K]+ 324.17242 172.5
[M+H-H2O]+ 268.20652 164.7
[M+HCOO]- 330.20746 182.8
[M+CH3COO]- 344.22311 204.8
[M+Na-2H]- 306.18393 174.2
[M]+ 285.20871 169.1
[M]- 285.20981 169.1
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