CID 101243495

4-[[(2r,3s,4s,5r,6s)-6-[3-[(2s,3r,4s,5s,6r)-6-[(3-carboxy-3-hydroxypropanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid

Structural Information

Molecular Formula
C35H39O25
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)COC(=O)C(CC(=O)O)O)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/C35H38O25/c36-11-3-17-12(18(4-11)57-34-29(49)28(48)26(46)21(60-34)9-55-33(53)16(40)6-22(41)42)5-19(31(56-17)10-1-13(37)24(44)14(38)2-10)58-35-30(50)27(47)25(45)20(59-35)8-54-23(43)7-15(39)32(51)52/h1-5,15-16,20-21,25-30,34-35,39-40,45-50H,6-9H2,(H5-,36,37,38,41,42,44,51,52)/p+1/t15?,16?,20-,21-,25-,26-,27+,28+,29-,30-,34-,35-/m1/s1
InChIKey
VMWJQBKVQPUTLU-CBSAJVCUSA-O
Compound name
4-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[(3-carboxy-3-hydroxypropanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

859.17804 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.18532 271.1
[M+Na]+ 882.16726 272.9
[M-H]- 858.17076 272.6
[M+NH4]+ 877.21186 273.9
[M+K]+ 898.14120 268.7
[M+H-H2O]+ 842.17530 264.6
[M+HCOO]- 904.17624 274.9
[M+CH3COO]- 918.19189 277.9
[M+Na-2H]- 880.15271 300.0
[M]+ 859.17749 294.0
[M]- 859.17859 294.0
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.