CID 51136541

Tn12108

Structural Information

Molecular Formula
C32H38O19
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
InChI
InChI=1S/C32H38O19/c1-10-19(37)22(40)24(42)30(45-10)46-13-6-14(36)18-15(7-13)47-27(11-2-4-12(35)5-3-11)29(21(18)39)51-32-26(44)28(17(9-34)49-32)50-31-25(43)23(41)20(38)16(8-33)48-31/h2-7,10,16-17,19-20,22-26,28,30-38,40-44H,8-9H2,1H3/t10-,16+,17-,19-,20+,22+,23-,24+,25+,26+,28-,30-,31-,32-/m0/s1
InChIKey
LKVIDBLGZHMPCV-HLAATANNSA-N
Compound name
5-hydroxy-3-[(2S,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.20074 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.208016 257.7
[M+Na]+ 749.189958 261.1
[M-H]- 725.193464 254.9
[M+NH4]+ 744.234563 259.6
[M+K]+ 765.163898 262.3
[M+H-H2O]+ 709.198000 253.5
[M+HCOO]- 771.198941 260.9
[M+CH3COO]- 785.214591 264.4
[M+Na-2H]- 747.175406 279.3
[M]+ 726.20019142 266.1
[M]- 726.20128858 266.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.