CID 90658145

6,7-o,o-dimethyl-n-deacetylisoipecoside aglycon

Structural Information

Molecular Formula
C21H27NO6
SMILES
COC1=C(C=C2[C@@H](NCCC2=C1)C[C@H]3[C@H]([C@@H](OC=C3C(=O)OC)O)C=C)OC
InChI
InChI=1S/C21H27NO6/c1-5-13-15(16(20(23)27-4)11-28-21(13)24)9-17-14-10-19(26-3)18(25-2)8-12(14)6-7-22-17/h5,8,10-11,13,15,17,21-22,24H,1,6-7,9H2,2-4H3/t13-,15+,17+,21-/m1/s1
InChIKey
JVBKAPXWUUWPPX-UBIBAOAHSA-N
Compound name
methyl (2R,3R,4S)-4-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethenyl-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

389.18384 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.19112 193.5
[M+Na]+ 412.17306 204.3
[M+NH4]+ 407.21766 198.2
[M+K]+ 428.14700 199.5
[M-H]- 388.17656 195.9
[M+Na-2H]- 410.15851 194.5
[M]+ 389.18329 195.4
[M]- 389.18439 195.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.