CID 3054787

1h-1,4-diazepine, hexahydro-1,4-bis((2-methyl-1h-indol-3-yl)oxoacetyl)-

Structural Information

Molecular Formula
C27H26N4O4
SMILES
CC1=C(C2=CC=CC=C2N1)C(=O)C(=O)N3CCCN(CC3)C(=O)C(=O)C4=C(NC5=CC=CC=C54)C
InChI
InChI=1S/C27H26N4O4/c1-16-22(18-8-3-5-10-20(18)28-16)24(32)26(34)30-12-7-13-31(15-14-30)27(35)25(33)23-17(2)29-21-11-6-4-9-19(21)23/h3-6,8-11,28-29H,7,12-15H2,1-2H3
InChIKey
MCVODNHLSXEYFF-UHFFFAOYSA-N
Compound name
1-(2-methyl-1H-indol-3-yl)-2-[4-[2-(2-methyl-1H-indol-3-yl)-2-oxoacetyl]-1,4-diazepan-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.1954 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.20268 211.4
[M+Na]+ 493.18462 220.8
[M+NH4]+ 488.22922 214.4
[M+K]+ 509.15856 220.9
[M-H]- 469.18812 212.4
[M+Na-2H]- 491.17007 214.1
[M]+ 470.19485 212.6
[M]- 470.19595 212.6
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.