CID 70684687

28254-23-1

Structural Information

Molecular Formula
C21H22O7
SMILES
CCCCC[C@@H](C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)OC
InChI
InChI=1S/C21H22O7/c1-3-4-5-6-15(28-2)18-14(24)9-12-17(21(18)27)20(26)16-11(19(12)25)7-10(22)8-13(16)23/h7-9,15,22-24,27H,3-6H2,1-2H3/t15-/m0/s1
InChIKey
RNOYIZPXILLZCR-HNNXBMFYSA-N
Compound name
1,3,6,8-tetrahydroxy-2-[(1S)-1-methoxyhexyl]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

386.13657 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.143846 187.8
[M+Na]+ 409.125788 195.9
[M-H]- 385.129294 188.5
[M+NH4]+ 404.170393 199.4
[M+K]+ 425.099728 191.9
[M+H-H2O]+ 369.133830 181.2
[M+HCOO]- 431.134771 200.4
[M+CH3COO]- 445.150421 218.7
[M+Na-2H]- 407.111236 187.3
[M]+ 386.13602142 192.0
[M]- 386.13711858 192.0
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.