CID 489450

1-[5-fluoro-6-methoxyindolyl-2-carbonyl]-4-[3-(1-methylethylamino)-2-pyridinyl]piperazine

Structural Information

Molecular Formula
C22H26FN5O2
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=CC(=C(C=C4N3)OC)F
InChI
InChI=1S/C22H26FN5O2/c1-14(2)25-17-5-4-6-24-21(17)27-7-9-28(10-8-27)22(29)19-12-15-11-16(23)20(30-3)13-18(15)26-19/h4-6,11-14,25-26H,7-10H2,1-3H3
InChIKey
YKJAPAQHCZBUJP-UHFFFAOYSA-N
Compound name
(5-fluoro-6-methoxy-1H-indol-2-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

411.20706 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.214336 199.8
[M+Na]+ 434.196278 205.9
[M-H]- 410.199784 202.8
[M+NH4]+ 429.240883 206.3
[M+K]+ 450.170218 199.0
[M+H-H2O]+ 394.204320 187.4
[M+HCOO]- 456.205261 211.9
[M+CH3COO]- 470.220911 206.5
[M+Na-2H]- 432.181726 198.1
[M]+ 411.20651142 197.1
[M]- 411.20760858 197.1
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