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

literature stripe

Patent stripe

patents stripe