CID 497654

Chembl5438496

Structural Information

Molecular Formula
C22H30N4O6
SMILES
C1=CC(=C2C(=O)C3C(C(=CC=C3NCCNCCO)NCCNCCO)C(=O)C2=C1O)O
InChI
InChI=1S/C22H30N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,17-18,23-30H,5-12H2
InChIKey
BIVQCGYKQAFKHN-UHFFFAOYSA-N
Compound name
5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]-4a,9a-dihydroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

446.21652 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.22380 196.7
[M+Na]+ 469.20574 199.4
[M-H]- 445.20924 195.8
[M+NH4]+ 464.25034 204.1
[M+K]+ 485.17968 195.0
[M+H-H2O]+ 429.21378 188.4
[M+HCOO]- 491.21472 212.5
[M+CH3COO]- 505.23037 240.1
[M+Na-2H]- 467.19119 199.5
[M]+ 446.21597 196.0
[M]- 446.21707 196.0
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.