CID 5362518

Methyldesorphine

Structural Information

Molecular Formula
C18H21NO2
SMILES
CC1=CC[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C
InChI
InChI=1S/C18H21NO2/c1-10-3-5-12-13-9-11-4-6-14(20)16-15(11)18(12,17(10)21-16)7-8-19(13)2/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17-,18-/m0/s1
InChIKey
CUFWYVOFDYVCPM-GGNLRSJOSA-N
Compound name
(4R,4aR,7aS,12bS)-3,7-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

676
Patents

283.15723 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.16451 165.5
[M+Na]+ 306.14645 172.9
[M-H]- 282.14995 168.9
[M+NH4]+ 301.19105 186.2
[M+K]+ 322.12039 168.4
[M+H-H2O]+ 266.15449 157.4
[M+HCOO]- 328.15543 175.2
[M+CH3COO]- 342.17108 175.8
[M+Na-2H]- 304.13190 169.6
[M]+ 283.15668 164.6
[M]- 283.15778 164.6
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