CID 135511133

239093-24-4

Structural Information

Molecular Formula
C23H23N5O3
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CC4=NC5=C(C(=O)N4)NC6=CC=CC=C65
InChI
InChI=1S/C23H23N5O3/c29-23-22-21(16-3-1-2-4-17(16)24-22)25-20(26-23)13-28-9-7-27(8-10-28)12-15-5-6-18-19(11-15)31-14-30-18/h1-6,11,24H,7-10,12-14H2,(H,25,26,29)
InChIKey
NSFZGOKZOGHPKI-UHFFFAOYSA-N
Compound name
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydropyrimido[5,4-b]indol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.18008 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.18736 196.6
[M+Na]+ 440.16930 204.7
[M-H]- 416.17280 201.5
[M+NH4]+ 435.21390 201.9
[M+K]+ 456.14324 198.1
[M+H-H2O]+ 400.17734 185.3
[M+HCOO]- 462.17828 204.4
[M+CH3COO]- 476.19393 203.5
[M+Na-2H]- 438.15475 196.1
[M]+ 417.17953 195.2
[M]- 417.18063 195.2
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.