CID 122374339

[(2s,3r,4s,5r,6r)-6-[[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate

Structural Information

Molecular Formula
C29H33O16
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=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)OC(=O)C
InChI
InChI=1S/C29H32O16/c1-10-26(42-11(2)30)23(37)25(39)28(41-10)40-9-20-21(35)22(36)24(38)29(45-20)44-19-8-14-16(33)6-13(31)7-18(14)43-27(19)12-3-4-15(32)17(34)5-12/h3-8,10,20-26,28-29,35-39H,9H2,1-2H3,(H3-,31,32,33,34)/p+1/t10-,20+,21+,22-,23-,24+,25+,26-,28+,29+/m0/s1
InChIKey
FXACWPMXXXRCMN-POXSBESQSA-O
Compound name
[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.1769 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.18418 241.5
[M+Na]+ 660.16612 247.1
[M-H]- 636.16962 237.7
[M+NH4]+ 655.21072 244.4
[M+K]+ 676.14006 242.0
[M+H-H2O]+ 620.17416 235.3
[M+HCOO]- 682.17510 246.2
[M+CH3COO]- 696.19075 250.0
[M+Na-2H]- 658.15157 267.3
[M]+ 637.17635 264.4
[M]- 637.17745 264.4
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.