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]+ 415.13875 192.4
[M+Na]+ 437.12069 198.5
[M-H]- 413.12419 192.5
[M+NH4]+ 432.16529 202.2
[M+K]+ 453.09463 195.9
[M+H-H2O]+ 397.12873 185.7
[M+HCOO]- 459.12967 203.0
[M+CH3COO]- 473.14532 223.4
[M+Na-2H]- 435.10614 190.1
[M]+ 414.13092 196.0
[M]- 414.13202 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.