CID 118023

33034-09-2

Structural Information

Molecular Formula
C22H21NO5
SMILES
C1CC(CC=C1)(CO)COC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C22H21NO5/c23-19-16(28-12-22(11-24)8-4-1-5-9-22)10-15(25)17-18(19)21(27)14-7-3-2-6-13(14)20(17)26/h1-4,6-7,10,24-25H,5,8-9,11-12,23H2
InChIKey
ZPOLNEJTJYBGAR-UHFFFAOYSA-N
Compound name
1-amino-4-hydroxy-2-[[1-(hydroxymethyl)cyclohex-3-en-1-yl]methoxy]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.14197 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.14925 188.3
[M+Na]+ 402.13119 195.5
[M-H]- 378.13469 193.4
[M+NH4]+ 397.17579 202.1
[M+K]+ 418.10513 190.1
[M+H-H2O]+ 362.13923 179.7
[M+HCOO]- 424.14017 203.2
[M+CH3COO]- 438.15582 218.9
[M+Na-2H]- 400.11664 191.3
[M]+ 379.14142 186.5
[M]- 379.14252 186.5
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.