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]+ 387.14385 187.8
[M+Na]+ 409.12579 195.9
[M-H]- 385.12929 188.5
[M+NH4]+ 404.17039 199.4
[M+K]+ 425.09973 191.9
[M+H-H2O]+ 369.13383 181.2
[M+HCOO]- 431.13477 200.4
[M+CH3COO]- 445.15042 218.7
[M+Na-2H]- 407.11124 187.3
[M]+ 386.13602 192.0
[M]- 386.13712 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.