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
2
Annotation Hits

0
References

81
Patents

354.15796 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16524 180.0
[M+Na]+ 377.14718 186.2
[M-H]- 353.15068 182.3
[M+NH4]+ 372.19178 193.2
[M+K]+ 393.12112 180.6
[M+H-H2O]+ 337.15522 172.1
[M+HCOO]- 399.15616 198.9
[M+CH3COO]- 413.17181 218.5
[M+Na-2H]- 375.13263 184.7
[M]+ 354.15741 181.1
[M]- 354.15851 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