CID 102402321

(2s,3s,4s,5r,6s)-6-[2-[3-[(2s,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C27H26O19
SMILES
C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CC(=O)C4=C(C=C(C=C4O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
InChI
InChI=1S/C27H26O19/c28-8-3-7(42-26-20(36)16(32)18(34)22(45-26)24(38)39)4-12-14(8)9(29)5-11(43-12)6-1-10(30)15(31)13(2-6)44-27-21(37)17(33)19(35)23(46-27)25(40)41/h1-5,16-23,26-28,30-37H,(H,38,39)(H,40,41)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1
InChIKey
UGZWTXLNQDTBED-MWBUVXCNSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.1068 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.11408 240.6
[M+Na]+ 677.09602 243.0
[M-H]- 653.09952 238.2
[M+NH4]+ 672.14062 242.1
[M+K]+ 693.06996 239.5
[M+H-H2O]+ 637.10406 233.8
[M+HCOO]- 699.10500 243.9
[M+CH3COO]- 713.12065 247.8
[M+Na-2H]- 675.08147 264.6
[M]+ 654.10625 251.2
[M]- 654.10735 251.2
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.