CID 42627264

Derivative of aklanonic acid methyl ester (aame)

Structural Information

Molecular Formula
C22H22O8
SMILES
CC[C@@H](C[C@H](C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O)O)O
InChI
InChI=1S/C22H22O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,11,15,23-25,28H,3,8-9H2,1-2H3/t11-,15+/m0/s1
InChIKey
SIHNJMGWRHPFAZ-XHDPSFHLSA-N
Compound name
methyl 2-[3-[(1R,3S)-1,3-dihydroxypentyl]-4,5-dihydroxy-9,10-dioxoanthracen-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.13147 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.138746 192.4
[M+Na]+ 437.120688 198.5
[M-H]- 413.124194 192.5
[M+NH4]+ 432.165293 202.2
[M+K]+ 453.094628 195.9
[M+H-H2O]+ 397.128730 185.7
[M+HCOO]- 459.129671 203.0
[M+CH3COO]- 473.145321 223.4
[M+Na-2H]- 435.106136 190.1
[M]+ 414.13092142 196.0
[M]- 414.13201858 196.0
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.