CID 489468

1-[benz[e]indolyl-2-carbonyl]-4-[3-(1-methylethylamino)-2-pyridinyl]piperazine

Structural Information

Molecular Formula
C25H27N5O
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC5=CC=CC=C54
InChI
InChI=1S/C25H27N5O/c1-17(2)27-22-8-5-11-26-24(22)29-12-14-30(15-13-29)25(31)23-16-20-19-7-4-3-6-18(19)9-10-21(20)28-23/h3-11,16-17,27-28H,12-15H2,1-2H3
InChIKey
MSCCKYATWLOGTA-UHFFFAOYSA-N
Compound name
3H-benzo[e]indol-2-yl-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

413.22156 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.22884 200.7
[M+Na]+ 436.21078 205.8
[M-H]- 412.21428 205.1
[M+NH4]+ 431.25538 207.5
[M+K]+ 452.18472 197.5
[M+H-H2O]+ 396.21882 188.3
[M+HCOO]- 458.21976 212.2
[M+CH3COO]- 472.23541 207.0
[M+Na-2H]- 434.19623 201.6
[M]+ 413.22101 196.8
[M]- 413.22211 196.8
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