CID 489428

1-[5-benzyloxyindolyl-2-carbonyl]-4-[3-(ethylamino)-2-pyridinyl]piperazine

Structural Information

Molecular Formula
C27H29N5O2
SMILES
CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C27H29N5O2/c1-2-28-24-9-6-12-29-26(24)31-13-15-32(16-14-31)27(33)25-18-21-17-22(10-11-23(21)30-25)34-19-20-7-4-3-5-8-20/h3-12,17-18,28,30H,2,13-16,19H2,1H3
InChIKey
PRAJBGWIQOEGEA-UHFFFAOYSA-N
Compound name
[4-[3-(ethylamino)pyridin-2-yl]piperazin-1-yl]-(5-phenylmethoxy-1H-indol-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

455.23212 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.23940 209.9
[M+Na]+ 478.22134 214.0
[M-H]- 454.22484 216.2
[M+NH4]+ 473.26594 213.5
[M+K]+ 494.19528 205.5
[M+H-H2O]+ 438.22938 196.0
[M+HCOO]- 500.23032 223.2
[M+CH3COO]- 514.24597 215.5
[M+Na-2H]- 476.20679 210.4
[M]+ 455.23157 206.9
[M]- 455.23267 206.9
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

patents stripe