CID 5745724

Chloromorphide

Structural Information

Molecular Formula
C17H18ClNO2
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)Cl
InChI
InChI=1S/C17H18ClNO2/c1-19-7-6-17-10-3-4-11(18)16(17)21-15-13(20)5-2-9(14(15)17)8-12(10)19/h2-5,10-12,16,20H,6-8H2,1H3/t10-,11-,12+,16-,17-/m0/s1
InChIKey
URUOTSLJEBANHA-ZFDIKFDDSA-N
Compound name
(4R,4aR,7S,7aR,12bS)-7-chloro-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

141
Patents

303.1026 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10988 168.4
[M+Na]+ 326.09182 177.1
[M-H]- 302.09532 171.7
[M+NH4]+ 321.13642 189.1
[M+K]+ 342.06576 171.4
[M+H-H2O]+ 286.09986 161.1
[M+HCOO]- 348.10080 174.0
[M+CH3COO]- 362.11645 178.7
[M+Na-2H]- 324.07727 172.4
[M]+ 303.10205 169.3
[M]- 303.10315 169.3
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