CID 3045969

1-(5-benzyloxy-3-indolylmethyl)-6-benzyloxy-1,2,3,4-tetrahydro-(9h)-pyrido(3,4-b)indole hcl

Structural Information

Molecular Formula
C34H31N3O2
SMILES
C1CNC(C2=C1C3=C(N2)C=CC(=C3)OCC4=CC=CC=C4)CC5=CNC6=C5C=C(C=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C34H31N3O2/c1-3-7-23(8-4-1)21-38-26-11-13-31-29(18-26)25(20-36-31)17-33-34-28(15-16-35-33)30-19-27(12-14-32(30)37-34)39-22-24-9-5-2-6-10-24/h1-14,18-20,33,35-37H,15-17,21-22H2
InChIKey
MRGNPNAORQGHMF-UHFFFAOYSA-N
Compound name
6-phenylmethoxy-1-[(5-phenylmethoxy-1H-indol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.24164 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.24892 219.8
[M+Na]+ 536.23086 225.6
[M-H]- 512.23436 227.6
[M+NH4]+ 531.27546 225.2
[M+K]+ 552.20480 214.4
[M+H-H2O]+ 496.23890 207.4
[M+HCOO]- 558.23984 231.6
[M+CH3COO]- 572.25549 225.1
[M+Na-2H]- 534.21631 219.2
[M]+ 513.24109 218.5
[M]- 513.24219 218.5
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.