CID 430160

Thalistyline hydroxide

Structural Information

Molecular Formula
C41H49N2O8
SMILES
CN1CCC2=C(C3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CC[N+]6(C)C)OC)OC)OC)OC)OCO3)OC
InChI
InChI=1S/C41H49N2O8/c1-42-17-15-28-30(22-37-41(39(28)47-7)50-24-49-37)32(42)19-25-9-12-27(13-10-25)51-35-21-26(11-14-34(35)44-4)20-33-31-23-36(45-5)40(48-8)38(46-6)29(31)16-18-43(33,2)3/h9-14,21-23,32-33H,15-20,24H2,1-8H3/q+1
InChIKey
BWMIXNFPFRIESN-UHFFFAOYSA-N
Compound name
9-methoxy-5-[[4-[2-methoxy-5-[(5,6,7-trimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]phenoxy]phenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

697.3489 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.35618 281.1
[M+Na]+ 720.33812 284.2
[M-H]- 696.34162 293.3
[M+NH4]+ 715.38272 279.4
[M+K]+ 736.31206 277.5
[M+H-H2O]+ 680.34616 266.9
[M+HCOO]- 742.34710 284.9
[M+CH3COO]- 756.36275 276.8
[M+Na-2H]- 718.32357 275.9
[M]+ 697.34835 287.9
[M]- 697.34945 287.9
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.