CID 101940279

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

Structural Information

Molecular Formula
C30H35O17
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)OC)O)O)O)O
InChI
InChI=1S/C30H34O17/c1-11(32)42-10-21-23(36)25(38)27(40)29(47-21)44-17-7-13(33)6-16-14(17)8-19(28(43-16)12-3-4-15(34)18(5-12)41-2)45-30-26(39)24(37)22(35)20(9-31)46-30/h3-8,20-27,29-31,35-40H,9-10H2,1-2H3,(H-,33,34)/p+1/t20-,21-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1
InChIKey
VVZKXWGDULSESF-FYBHVKCMSA-O
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

667.18744 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.19472 246.5
[M+Na]+ 690.17666 251.7
[M-H]- 666.18016 242.7
[M+NH4]+ 685.22126 249.2
[M+K]+ 706.15060 246.5
[M+H-H2O]+ 650.18470 240.3
[M+HCOO]- 712.18564 250.9
[M+CH3COO]- 726.20129 254.6
[M+Na-2H]- 688.16211 272.1
[M]+ 667.18689 268.6
[M]- 667.18799 268.6
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.