CID 91323

Einecs 246-711-1

Structural Information

Molecular Formula
C25H20N2O5
SMILES
C1CC(=O)N(C1)CC2=CC=C(C=C2)OC3=C(C4=C(C(=C3)O)C(=O)C5=CC=CC=C5C4=O)N
InChI
InChI=1S/C25H20N2O5/c26-23-19(32-15-9-7-14(8-10-15)13-27-11-3-6-20(27)29)12-18(28)21-22(23)25(31)17-5-2-1-4-16(17)24(21)30/h1-2,4-5,7-10,12,28H,3,6,11,13,26H2
InChIKey
NCHYZOPWMDHYNR-UHFFFAOYSA-N
Compound name
1-amino-4-hydroxy-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.1372 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.14448 201.3
[M+Na]+ 451.12642 209.2
[M-H]- 427.12992 210.3
[M+NH4]+ 446.17102 211.9
[M+K]+ 467.10036 202.9
[M+H-H2O]+ 411.13446 191.5
[M+HCOO]- 473.13540 217.5
[M+CH3COO]- 487.15105 210.0
[M+Na-2H]- 449.11187 200.1
[M]+ 428.13665 200.7
[M]- 428.13775 200.7
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.