CID 506234

Bms-853

Structural Information

Molecular Formula
C23H23N3O5
SMILES
COC1=C2C(=CNC2=C(C=C1)OC)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H23N3O5/c1-30-17-8-9-18(31-2)20-19(17)16(14-24-20)21(27)23(29)26-12-10-25(11-13-26)22(28)15-6-4-3-5-7-15/h3-9,14,24H,10-13H2,1-2H3
InChIKey
BLZAFNQIOBRKRV-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

421.16376 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.17104 198.9
[M+Na]+ 444.15298 203.9
[M-H]- 420.15648 204.1
[M+NH4]+ 439.19758 205.8
[M+K]+ 460.12692 199.4
[M+H-H2O]+ 404.16102 187.9
[M+HCOO]- 466.16196 211.8
[M+CH3COO]- 480.17761 223.3
[M+Na-2H]- 442.13843 196.6
[M]+ 421.16321 199.1
[M]- 421.16431 199.1
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