CID 5362460

Nicomorphine

Structural Information

Molecular Formula
C29H25N3O5
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC(=O)C6=CN=CC=C6)O[C@H]3[C@H](C=C4)OC(=O)C7=CN=CC=C7
InChI
InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21+,23-,26-,29-/m0/s1
InChIKey
HNDXBGYRMHRUFN-CIVUWBIHSA-N
Compound name
[(4R,4aR,7S,7aR,12bS)-3-methyl-9-(pyridine-3-carbonyloxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

40
References

11323
Patents

495.1794 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.18668 217.5
[M+Na]+ 518.16862 232.0
[M+NH4]+ 513.21322 226.0
[M+K]+ 534.14256 224.3
[M-H]- 494.17212 223.6
[M+Na-2H]- 516.15407 221.8
[M]+ 495.17885 221.5
[M]- 495.17995 221.5
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