CID 11714450

Peracetylpectolinarin

Structural Information

Molecular Formula
C31H36O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)OC(=O)C)O
InChI
InChI=1S/C31H36O16/c1-12-22(34)29(44-13(2)32)27(39)30(43-12)42-11-20-23(35)25(37)26(38)31(47-20)46-19-10-18-21(24(36)28(19)41-4)16(33)9-17(45-18)14-5-7-15(40-3)8-6-14/h5-10,12,20,22-23,25-27,29-31,34-39H,11H2,1-4H3/t12-,20+,22-,23+,25-,26+,27+,29+,30+,31+/m0/s1
InChIKey
GTRUGOOORRXMOB-BEQKOPLYSA-N
Compound name
[(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

664.2003 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.20758 251.3
[M+Na]+ 687.18952 254.8
[M-H]- 663.19302 248.3
[M+NH4]+ 682.23412 252.8
[M+K]+ 703.16346 248.2
[M+H-H2O]+ 647.19756 243.4
[M+HCOO]- 709.19850 254.4
[M+CH3COO]- 723.21415 258.1
[M+Na-2H]- 685.17497 274.5
[M]+ 664.19975 262.6
[M]- 664.20085 262.6
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

No patent data available for this compound.