CID 3035170

27124-10-3

Structural Information

Molecular Formula
C42H67N3O5
SMILES
CCCCCN(CCCCC)CC(CN1CCC2=CC(=C(C=C2[C@H]1C[C@H]3C[C@H]4C5=CC(=C(C=C5CCN4C[C@@H]3CC)OC)OC)OC)OC)O
InChI
InChI=1S/C42H67N3O5/c1-8-11-13-17-43(18-14-12-9-2)28-34(46)29-45-20-16-32-24-40(48-5)42(50-7)26-36(32)38(45)22-33-21-37-35-25-41(49-6)39(47-4)23-31(35)15-19-44(37)27-30(33)10-3/h23-26,30,33-34,37-38,46H,8-22,27-29H2,1-7H3/t30-,33+,34?,37-,38+/m0/s1
InChIKey
MRZGTNKJSBWWRW-RPLJGKDGSA-N
Compound name
1-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(dipentylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.50806 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.51534 283.4
[M+Na]+ 716.49728 291.7
[M+NH4]+ 711.54188 287.1
[M+K]+ 732.47122 282.3
[M-H]- 692.50078 287.0
[M+Na-2H]- 714.48273 280.4
[M]+ 693.50751 285.4
[M]- 693.50861 285.4
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.