CID 24990553

1034194-07-4

Structural Information

Molecular Formula
C21H22N6O
SMILES
CCOC1=NC(=NC2=C1NC3=C2C=CC(=C3)C4=CC=NC=C4)N5CCNCC5
InChI
InChI=1S/C21H22N6O/c1-2-28-20-19-18(25-21(26-20)27-11-9-23-10-12-27)16-4-3-15(13-17(16)24-19)14-5-7-22-8-6-14/h3-8,13,23-24H,2,9-12H2,1H3
InChIKey
HFGHRUCCKVYFKL-UHFFFAOYSA-N
Compound name
4-ethoxy-2-piperazin-1-yl-7-pyridin-4-yl-5H-pyrimido[5,4-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8828
Patents

374.18552 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.19280 192.0
[M+Na]+ 397.17474 199.8
[M-H]- 373.17824 192.9
[M+NH4]+ 392.21934 197.5
[M+K]+ 413.14868 190.0
[M+H-H2O]+ 357.18278 178.7
[M+HCOO]- 419.18372 201.2
[M+CH3COO]- 433.19937 198.3
[M+Na-2H]- 395.16019 195.2
[M]+ 374.18497 188.4
[M]- 374.18607 188.4
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