CID 3053281

Pyrrolo(2,1-a)isoquinoline, 8,9-dimethoxy-1-(3,4-dimethoxyphenyl)-2-(p-(piperidinoethyl)phenyl)-

Structural Information

Molecular Formula
C35H38N2O4
SMILES
COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C=C4C=CN3C=C2C5=CC=C(C=C5)CCN6CCCCC6)OC)OC)OC
InChI
InChI=1S/C35H38N2O4/c1-38-30-13-12-27(21-31(30)39-2)34-29(25-10-8-24(9-11-25)14-18-36-16-6-5-7-17-36)23-37-19-15-26-20-32(40-3)33(41-4)22-28(26)35(34)37/h8-13,15,19-23H,5-7,14,16-18H2,1-4H3
InChIKey
JSLXKCCTYBAKHK-UHFFFAOYSA-N
Compound name
1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-[4-(2-piperidin-1-ylethyl)phenyl]pyrrolo[2,1-a]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.28314 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.29042 242.3
[M+Na]+ 573.27236 247.7
[M-H]- 549.27586 253.2
[M+NH4]+ 568.31696 246.9
[M+K]+ 589.24630 240.7
[M+H-H2O]+ 533.28040 227.5
[M+HCOO]- 595.28134 255.8
[M+CH3COO]- 609.29699 247.8
[M+Na-2H]- 571.25781 238.1
[M]+ 550.28259 246.6
[M]- 550.28369 246.6
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.