CID 454725

147920-11-4

Structural Information

Molecular Formula
C21H25N5O2
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=C(C=C4)O
InChI
InChI=1S/C21H25N5O2/c1-14(2)23-17-4-3-7-22-20(17)25-8-10-26(11-9-25)21(28)19-12-15-5-6-16(27)13-18(15)24-19/h3-7,12-14,23-24,27H,8-11H2,1-2H3
InChIKey
OHVUAYIEDTWESZ-UHFFFAOYSA-N
Compound name
(6-hydroxy-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

2
References

0
Patents

379.20084 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.20812 191.4
[M+Na]+ 402.19006 196.6
[M-H]- 378.19356 194.2
[M+NH4]+ 397.23466 198.3
[M+K]+ 418.16400 189.7
[M+H-H2O]+ 362.19810 180.3
[M+HCOO]- 424.19904 203.5
[M+CH3COO]- 438.21469 198.2
[M+Na-2H]- 400.17551 191.3
[M]+ 379.20029 187.2
[M]- 379.20139 187.2
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

No patent data available for this compound.