CID 101243493

2-hydroxy-4-oxo-4-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]butanoic acid

Structural Information

Molecular Formula
C31H35O21
SMILES
C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(C(=O)O)O)O)O)O
InChI
InChI=1S/C31H34O21/c32-7-18-22(39)24(41)26(43)30(51-18)49-16-4-10(33)3-15-11(16)5-17(28(48-15)9-1-12(34)21(38)13(35)2-9)50-31-27(44)25(42)23(40)19(52-31)8-47-20(37)6-14(36)29(45)46/h1-5,14,18-19,22-27,30-32,36,39-44H,6-8H2,(H4-,33,34,35,38,45,46)/p+1/t14?,18-,19-,22-,23-,24+,25+,26-,27-,30-,31-/m1/s1
InChIKey
PHTJSTPAIIRNLP-QAGIGJJWSA-O
Compound name
2-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.16705 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.17433 252.9
[M+Na]+ 766.15627 256.8
[M-H]- 742.15977 251.1
[M+NH4]+ 761.20087 255.8
[M+K]+ 782.13021 253.0
[M+H-H2O]+ 726.16431 247.3
[M+HCOO]- 788.16525 257.2
[M+CH3COO]- 802.18090 260.7
[M+Na-2H]- 764.14172 280.3
[M]+ 743.16650 275.3
[M]- 743.16760 275.3
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.