CID 453386

136817-43-1

Structural Information

Molecular Formula
C22H27N5O
SMILES
CC1=CC2=C(C=C1)NC(=C2)C(=O)N3CCN(CC3)C4=C(C=CC=N4)NC(C)C
InChI
InChI=1S/C22H27N5O/c1-15(2)24-19-5-4-8-23-21(19)26-9-11-27(12-10-26)22(28)20-14-17-13-16(3)6-7-18(17)25-20/h4-8,13-15,24-25H,9-12H2,1-3H3
InChIKey
VGHQVWZHPYJOES-UHFFFAOYSA-N
Compound name
(5-methyl-1H-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

1
References

1
Patents

377.22156 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.22884 193.5
[M+Na]+ 400.21078 199.0
[M-H]- 376.21428 197.4
[M+NH4]+ 395.25538 201.3
[M+K]+ 416.18472 191.8
[M+H-H2O]+ 360.21882 181.9
[M+HCOO]- 422.21976 206.6
[M+CH3COO]- 436.23541 200.7
[M+Na-2H]- 398.19623 193.0
[M]+ 377.22101 190.0
[M]- 377.22211 190.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe