CID 105567

1,4-bis((3-hydroxypropyl)amino)anthraquinone

Structural Information

Molecular Formula
C20H22N2O4
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NCCCO)NCCCO
InChI
InChI=1S/C20H22N2O4/c23-11-3-9-21-15-7-8-16(22-10-4-12-24)18-17(15)19(25)13-5-1-2-6-14(13)20(18)26/h1-2,5-8,21-24H,3-4,9-12H2
InChIKey
LUYYUZYWBTWOFO-UHFFFAOYSA-N
Compound name
1,4-bis(3-hydroxypropylamino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

97
Patents

354.15796 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.165236 180.0
[M+Na]+ 377.147178 186.2
[M-H]- 353.150684 182.3
[M+NH4]+ 372.191783 193.2
[M+K]+ 393.121118 180.6
[M+H-H2O]+ 337.155220 172.1
[M+HCOO]- 399.156161 198.9
[M+CH3COO]- 413.171811 218.5
[M+Na-2H]- 375.132626 184.7
[M]+ 354.15741142 181.1
[M]- 354.15850858 181.1
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

patents stripe