CID 500241

Nsc674066

Structural Information

Molecular Formula
C40H46N4O2
SMILES
COC1=CC2=C(C=C1)NC=C2C3C4CCC(C4)C3NCC5=CC(=CC=C5)CNC6C7CCC(C7)C6C8=CNC9=C8C=C(C=C9)OC
InChI
InChI=1S/C40H46N4O2/c1-45-29-10-12-35-31(17-29)33(21-41-35)37-25-6-8-27(15-25)39(37)43-19-23-4-3-5-24(14-23)20-44-40-28-9-7-26(16-28)38(40)34-22-42-36-13-11-30(46-2)18-32(34)36/h3-5,10-14,17-18,21-22,25-28,37-44H,6-9,15-16,19-20H2,1-2H3
InChIKey
URXXLRJJRZBNJE-UHFFFAOYSA-N
Compound name
3-(5-methoxy-1H-indol-3-yl)-N-[[3-[[[3-(5-methoxy-1H-indol-3-yl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methyl]bicyclo[2.2.1]heptan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.36206 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.36934 218.7
[M+Na]+ 637.35128 221.0
[M-H]- 613.35478 233.8
[M+NH4]+ 632.39588 231.7
[M+K]+ 653.32522 215.1
[M+H-H2O]+ 597.35932 215.4
[M+HCOO]- 659.36026 233.1
[M+CH3COO]- 673.37591 225.2
[M+Na-2H]- 635.33673 207.6
[M]+ 614.36151 221.7
[M]- 614.36261 221.7
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.