CID 453408

136817-10-2

Structural Information

Molecular Formula
C22H29N5O
SMILES
CC(C)NC1=C(N=CC=C1)N(C)CCCN(C)C(=O)C2=CC3=CC=CC=C3N2
InChI
InChI=1S/C22H29N5O/c1-16(2)24-19-11-7-12-23-21(19)26(3)13-8-14-27(4)22(28)20-15-17-9-5-6-10-18(17)25-20/h5-7,9-12,15-16,24-25H,8,13-14H2,1-4H3
InChIKey
BTFCOEAJLWYEQG-UHFFFAOYSA-N
Compound name
N-methyl-N-[3-[methyl-[3-(propan-2-ylamino)pyridin-2-yl]amino]propyl]-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

379.2372 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.24448 194.0
[M+Na]+ 402.22642 197.7
[M-H]- 378.22992 200.2
[M+NH4]+ 397.27102 205.3
[M+K]+ 418.20036 194.2
[M+H-H2O]+ 362.23446 183.3
[M+HCOO]- 424.23540 216.0
[M+CH3COO]- 438.25105 232.1
[M+Na-2H]- 400.21187 195.7
[M]+ 379.23665 196.7
[M]- 379.23775 196.7
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.