CID 49771477

Nm14

Structural Information

Molecular Formula
C24H22N2O6
SMILES
C1CN(CCN1CC2=C(C=CC3=C2OC(=O)C=C3)O)CC4=C(C=CC5=C4OC(=O)C=C5)O
InChI
InChI=1S/C24H22N2O6/c27-19-5-1-15-3-7-21(29)31-23(15)17(19)13-25-9-11-26(12-10-25)14-18-20(28)6-2-16-4-8-22(30)32-24(16)18/h1-8,27-28H,9-14H2
InChIKey
MDEQWXXOEVEPLO-UHFFFAOYSA-N
Compound name
7-hydroxy-8-[[4-[(7-hydroxy-2-oxochromen-8-yl)methyl]piperazin-1-yl]methyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

287
Patents

434.1478 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.15508 205.0
[M+Na]+ 457.13702 214.0
[M-H]- 433.14052 212.9
[M+NH4]+ 452.18162 209.1
[M+K]+ 473.11096 210.0
[M+H-H2O]+ 417.14506 192.4
[M+HCOO]- 479.14600 216.7
[M+CH3COO]- 493.16165 213.0
[M+Na-2H]- 455.12247 208.7
[M]+ 434.14725 207.4
[M]- 434.14835 207.4
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