CID 3075497

1h-indole-2-carboxylic acid, 3-(2-oxo-2-((2-(4-(2-pyrimidinyl)-1-piperazinyl)ethyl)amino)ethyl)-

Structural Information

Molecular Formula
C21H24N6O3
SMILES
C1CN(CCN1CCNC(=O)CC2=C(NC3=CC=CC=C32)C(=O)O)C4=NC=CC=N4
InChI
InChI=1S/C21H24N6O3/c28-18(14-16-15-4-1-2-5-17(15)25-19(16)20(29)30)22-8-9-26-10-12-27(13-11-26)21-23-6-3-7-24-21/h1-7,25H,8-14H2,(H,22,28)(H,29,30)
InChIKey
USFULKRUPBZENS-UHFFFAOYSA-N
Compound name
3-[2-oxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]ethyl]-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.19098 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.19826 195.2
[M+Na]+ 431.18020 199.4
[M-H]- 407.18370 196.4
[M+NH4]+ 426.22480 199.0
[M+K]+ 447.15414 192.4
[M+H-H2O]+ 391.18824 183.0
[M+HCOO]- 453.18918 206.2
[M+CH3COO]- 467.20483 200.8
[M+Na-2H]- 429.16565 196.2
[M]+ 408.19043 191.7
[M]- 408.19153 191.7
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.