CID 3038126

28716-60-1

Structural Information

Molecular Formula
C36H54N2O5S
SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4CC(CSC(C)(C)C)O)OC)OC)OC)OC
InChI
InChI=1S/C36H54N2O5S/c1-9-23-20-37-12-10-24-16-32(40-5)34(42-7)18-28(24)30(37)14-26(23)15-31-29-19-35(43-8)33(41-6)17-25(29)11-13-38(31)21-27(39)22-44-36(2,3)4/h16-19,23,26-27,30-31,39H,9-15,20-22H2,1-8H3/t23-,26+,27?,30-,31+/m0/s1
InChIKey
RXBNNSWZJKDESX-JZLURGATSA-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-tert-butylsulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.37537 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.38265 257.7
[M+Na]+ 649.36459 257.3
[M-H]- 625.36809 258.6
[M+NH4]+ 644.40919 259.0
[M+K]+ 665.33853 252.7
[M+H-H2O]+ 609.37263 246.3
[M+HCOO]- 671.37357 253.3
[M+CH3COO]- 685.38922 269.9
[M+Na-2H]- 647.35004 251.4
[M]+ 626.37482 262.1
[M]- 626.37592 262.1
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.