CID 432882

Nsc317017

Structural Information

Molecular Formula
C20H22N2O6
SMILES
C1=CC(=C2C(=C1NCCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCCO
InChI
InChI=1S/C20H22N2O6/c23-9-1-7-21-11-3-4-12(22-8-2-10-24)16-15(11)19(27)17-13(25)5-6-14(26)18(17)20(16)28/h3-6,21-26H,1-2,7-10H2
InChIKey
ULZLBOZWNXBPRY-UHFFFAOYSA-N
Compound name
1,4-dihydroxy-5,8-bis(3-hydroxypropylamino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.1478 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.15508 186.0
[M+Na]+ 409.13702 192.4
[M-H]- 385.14052 186.2
[M+NH4]+ 404.18162 196.8
[M+K]+ 425.11096 187.4
[M+H-H2O]+ 369.14506 178.6
[M+HCOO]- 431.14600 201.9
[M+CH3COO]- 445.16165 222.2
[M+Na-2H]- 407.12247 188.9
[M]+ 386.14725 187.3
[M]- 386.14835 187.3
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

No patent data available for this compound.