CID 427204

Thalictropine

Structural Information

Molecular Formula
C40H46N2O8
SMILES
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)O)OC
InChI
InChI=1S/C40H46N2O8/c1-41-11-9-22-15-31(44-3)33(46-5)19-26(22)28(41)14-25-18-32(45-4)35(48-7)21-30(25)50-36-17-24-13-29-38-23(10-12-42(29)2)16-37(49-8)40(43)39(38)27(24)20-34(36)47-6/h15-21,28-29,43H,9-14H2,1-8H3
InChIKey
DRACRVAKPKYPSB-UHFFFAOYSA-N
Compound name
9-[2-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-4,5-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

682.32544 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.33272 276.2
[M+Na]+ 705.31466 279.0
[M-H]- 681.31816 282.3
[M+NH4]+ 700.35926 274.8
[M+K]+ 721.28860 276.5
[M+H-H2O]+ 665.32270 258.6
[M+HCOO]- 727.32364 278.2
[M+CH3COO]- 741.33929 277.1
[M+Na-2H]- 703.30011 270.2
[M]+ 682.32489 283.8
[M]- 682.32599 283.8
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.