CID 461473

2-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methylamino]-4a,8a-dihydronaphthalene-1,4-dione

Structural Information

Molecular Formula
C17H23N3O4
SMILES
C1CN(CCN1CCO)CNC2=C(C(=O)C3C=CC=CC3C2=O)O
InChI
InChI=1S/C17H23N3O4/c21-10-9-19-5-7-20(8-6-19)11-18-14-15(22)12-3-1-2-4-13(12)16(23)17(14)24/h1-4,12-13,18,21,24H,5-11H2
InChIKey
SEUPGYHIHPHZGL-UHFFFAOYSA-N
Compound name
2-hydroxy-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methylamino]-4a,8a-dihydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.16885 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.17613 178.7
[M+Na]+ 356.15807 183.1
[M-H]- 332.16157 179.7
[M+NH4]+ 351.20267 188.8
[M+K]+ 372.13201 178.1
[M+H-H2O]+ 316.16611 169.3
[M+HCOO]- 378.16705 190.8
[M+CH3COO]- 392.18270 209.4
[M+Na-2H]- 354.14352 179.7
[M]+ 333.16830 173.4
[M]- 333.16940 173.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.