CID 50291

3-nitro-1,2-bis(2-(diethylamino)ethoxy)anthraquinone dihydrochloride

Structural Information

Molecular Formula
C26H33N3O6
SMILES
CCN(CC)CCOC1=C(C=C2C(=C1OCCN(CC)CC)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-]
InChI
InChI=1S/C26H33N3O6/c1-5-27(6-2)13-15-34-25-21(29(32)33)17-20-22(26(25)35-16-14-28(7-3)8-4)24(31)19-12-10-9-11-18(19)23(20)30/h9-12,17H,5-8,13-16H2,1-4H3
InChIKey
FPRJQIRDTDVOOR-UHFFFAOYSA-N
Compound name
1,2-bis[2-(diethylamino)ethoxy]-3-nitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.23694 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.24422 218.1
[M+Na]+ 506.22616 220.6
[M-H]- 482.22966 224.4
[M+NH4]+ 501.27076 227.1
[M+K]+ 522.20010 215.0
[M+H-H2O]+ 466.23420 212.1
[M+HCOO]- 528.23514 239.1
[M+CH3COO]- 542.25079 249.0
[M+Na-2H]- 504.21161 220.1
[M]+ 483.23639 225.5
[M]- 483.23749 225.5
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.