CID 100986160

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

Structural Information

Molecular Formula
C29H33O17
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)O
InChI
InChI=1S/C29H32O17/c1-9-20(35)27(43-10(2)30)25(40)28(42-9)41-8-19-22(37)23(38)24(39)29(46-19)45-18-7-13-14(32)5-12(31)6-17(13)44-26(18)11-3-15(33)21(36)16(34)4-11/h3-7,9,19-20,22-25,27-29,35,37-40H,8H2,1-2H3,(H4-,31,32,33,34,36)/p+1/t9-,19+,20-,22+,23-,24+,25+,27+,28+,29+/m0/s1
InChIKey
JQJYVUBBOXZREC-QAYIWRDMSA-O
Compound name
[(2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.17175 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.17903 242.3
[M+Na]+ 676.16097 247.9
[M-H]- 652.16447 238.7
[M+NH4]+ 671.20557 245.2
[M+K]+ 692.13491 243.0
[M+H-H2O]+ 636.16901 236.8
[M+HCOO]- 698.16995 247.0
[M+CH3COO]- 712.18560 250.8
[M+Na-2H]- 674.14642 268.6
[M]+ 653.17120 264.8
[M]- 653.17230 264.8
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.