CID 72750

82654-75-9

Structural Information

Molecular Formula
C22H26N2O8
SMILES
C1=CC(=C2C(=C1NCCOCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCOCCO
InChI
InChI=1S/C22H26N2O8/c25-7-11-31-9-5-23-13-1-2-14(24-6-10-32-12-8-26)18-17(13)21(29)19-15(27)3-4-16(28)20(19)22(18)30/h1-4,23-28H,5-12H2
InChIKey
PMHSWCVRSMQFMZ-UHFFFAOYSA-N
Compound name
1,4-dihydroxy-5,8-bis[2-(2-hydroxyethoxy)ethylamino]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

446.1689 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.17618 197.8
[M+Na]+ 469.15812 202.5
[M-H]- 445.16162 197.4
[M+NH4]+ 464.20272 205.7
[M+K]+ 485.13206 199.0
[M+H-H2O]+ 429.16616 189.4
[M+HCOO]- 491.16710 213.2
[M+CH3COO]- 505.18275 232.9
[M+Na-2H]- 467.14357 200.4
[M]+ 446.16835 202.5
[M]- 446.16945 202.5
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