CID 101940276

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[7-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C29H33O18
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=CC3=[O+]C(=C(C=C23)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O
InChI
InChI=1S/C29H32O18/c1-9(31)42-8-19-22(37)24(39)26(41)28(47-19)44-16-5-11(32)4-15-12(16)6-17(27(43-15)10-2-13(33)20(35)14(34)3-10)45-29-25(40)23(38)21(36)18(7-30)46-29/h2-6,18-19,21-26,28-30,36-41H,7-8H2,1H3,(H3-,32,33,34,35)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1
InChIKey
RKQATBHJDHXYOM-BTXJZROQSA-O
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.1667 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.17398 243.2
[M+Na]+ 692.15592 248.4
[M-H]- 668.15942 239.4
[M+NH4]+ 687.20052 246.0
[M+K]+ 708.12986 244.1
[M+H-H2O]+ 652.16396 237.9
[M+HCOO]- 714.16490 247.7
[M+CH3COO]- 728.18055 251.5
[M+Na-2H]- 690.14137 269.4
[M]+ 669.16615 264.7
[M]- 669.16725 264.7
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.