CID 87078

17362-05-9

Structural Information

Molecular Formula
C22H24N2O3S
SMILES
C1CCC(CC1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)SCCO
InChI
InChI=1S/C22H24N2O3S/c23-20-17(28-11-10-25)12-16(24-13-6-2-1-3-7-13)18-19(20)22(27)15-9-5-4-8-14(15)21(18)26/h4-5,8-9,12-13,24-25H,1-3,6-7,10-11,23H2
InChIKey
CBPYVXPFDNCXPY-UHFFFAOYSA-N
Compound name
1-amino-4-(cyclohexylamino)-2-(2-hydroxyethylsulfanyl)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

396.15076 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.15804 190.3
[M+Na]+ 419.13998 201.6
[M+NH4]+ 414.18458 198.4
[M+K]+ 435.11392 191.9
[M-H]- 395.14348 195.9
[M+Na-2H]- 417.12543 194.8
[M]+ 396.15021 193.8
[M]- 396.15131 193.8
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.