CID 3054788

1h-indole, 3,3'-((tetrahydro-1h-1,4-diazepine-1,4(5h)-diyl)di-2,1-ethanediyl)bis(2-methyl-

Structural Information

Molecular Formula
C27H34N4
SMILES
CC1=C(C2=CC=CC=C2N1)CCN3CCCN(CC3)CCC4=C(NC5=CC=CC=C54)C
InChI
InChI=1S/C27H34N4/c1-20-22(24-8-3-5-10-26(24)28-20)12-16-30-14-7-15-31(19-18-30)17-13-23-21(2)29-27-11-6-4-9-25(23)27/h3-6,8-11,28-29H,7,12-19H2,1-2H3
InChIKey
FMQWTXGMQAUZHB-UHFFFAOYSA-N
Compound name
2-methyl-3-[2-[4-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepan-1-yl]ethyl]-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.27835 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.28563 207.7
[M+Na]+ 437.26757 214.8
[M-H]- 413.27107 213.4
[M+NH4]+ 432.31217 216.8
[M+K]+ 453.24151 207.8
[M+H-H2O]+ 397.27561 196.4
[M+HCOO]- 459.27655 220.2
[M+CH3COO]- 473.29220 214.5
[M+Na-2H]- 435.25302 204.6
[M]+ 414.27780 204.0
[M]- 414.27890 204.0
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.