CID 23724669

(-)-maackiain-3-o-glucosyl-6''-o-malonate

Structural Information

Molecular Formula
C25H24O13
SMILES
C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)OC5=CC6=C(C=C25)OCO6
InChI
InChI=1S/C25H24O13/c26-19(27)6-20(28)33-8-18-21(29)22(30)23(31)25(38-18)36-10-1-2-11-14(3-10)32-7-13-12-4-16-17(35-9-34-16)5-15(12)37-24(11)13/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27)/t13-,18+,21+,22-,23+,24-,25+/m0/s1
InChIKey
ZHXRWFOBROFZAC-LVYGOKBNSA-N
Compound name
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxan-2-yl]methoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

5
Patents

532.1217 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.12898 215.6
[M+Na]+ 555.11092 222.6
[M+NH4]+ 550.15552 218.1
[M+K]+ 571.08486 237.2
[M-H]- 531.11442 220.9
[M+Na-2H]- 553.09637 240.8
[M]+ 532.12115 217.6
[M]- 532.12225 217.6
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

patents stripe