CID 432881

Nsc317016

Structural Information

Molecular Formula
C22H26N2O6
SMILES
C1=CC(=C2C(=C1NCCCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCCCO
InChI
InChI=1S/C22H26N2O6/c25-11-3-1-9-23-13-5-6-14(24-10-2-4-12-26)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30/h5-8,23-28H,1-4,9-12H2
InChIKey
LHBFYZKHRRLTFH-UHFFFAOYSA-N
Compound name
1,4-dihydroxy-5,8-bis(4-hydroxybutylamino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.17908 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.18636 194.6
[M+Na]+ 437.16830 200.1
[M-H]- 413.17180 194.4
[M+NH4]+ 432.21290 204.2
[M+K]+ 453.14224 194.7
[M+H-H2O]+ 397.17634 186.8
[M+HCOO]- 459.17728 209.8
[M+CH3COO]- 473.19293 228.0
[M+Na-2H]- 435.15375 196.5
[M]+ 414.17853 196.5
[M]- 414.17963 196.5
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.