CID 135397921

3-[[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C30H32O19
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O
InChI
InChI=1S/C30H32O19/c1-9-20(37)23(40)25(42)29(45-9)46-11-5-14(33)19-15(6-11)47-27(10-2-3-12(31)13(32)4-10)28(22(19)39)49-30-26(43)24(41)21(38)16(48-30)8-44-18(36)7-17(34)35/h2-6,9,16,20-21,23-26,29-33,37-38,40-43H,7-8H2,1H3,(H,34,35)/t9-,16+,20-,21+,23+,24-,25+,26+,29-,30-/m0/s1
InChIKey
BVUAPFPPYOQLKK-DAXBOROLSA-N
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.1538 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.16108 249.9
[M+Na]+ 719.14302 252.4
[M-H]- 695.14652 247.7
[M+NH4]+ 714.18762 251.4
[M+K]+ 735.11696 247.9
[M+H-H2O]+ 679.15106 242.8
[M+HCOO]- 741.15200 253.0
[M+CH3COO]- 755.16765 256.7
[M+Na-2H]- 717.12847 274.1
[M]+ 696.15325 260.8
[M]- 696.15435 260.8
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.