CID 101740988

3-[[(2r,3s,4s,5r,6s)-6-[3-[(2s,3r,4s,5s,6r)-6-[[(2r,3r,4s,5r,6s)-5-(2-carboxyacetyl)oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C41H49O27
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)OC)O)OC)O)O)O)O)O)OC(=O)CC(=O)O
InChI
InChI=1S/C41H48O27/c1-13-37(68-27(48)10-25(45)46)33(54)36(57)39(62-13)61-12-23-30(51)32(53)35(56)41(67-23)65-21-8-16-17(63-38(21)14-4-19(58-2)28(49)20(5-14)59-3)6-15(42)7-18(16)64-40-34(55)31(52)29(50)22(66-40)11-60-26(47)9-24(43)44/h4-8,13,22-23,29-37,39-41,50-57H,9-12H2,1-3H3,(H3-,42,43,44,45,46,49)/p+1/t13-,22+,23+,29+,30+,31-,32-,33-,34+,35+,36+,37-,39+,40+,41+/m0/s1
InChIKey
DKMCQLLKQIUMOU-UUVRUKEOSA-O
Compound name
3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-5-(2-carboxyacetyl)oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-5-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

973.2461 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 974.25338 294.4
[M+Na]+ 996.23532 297.0
[M-H]- 972.23882 295.5
[M+NH4]+ 991.27992 297.3
[M+K]+ 1012.2093 291.6
[M+H-H2O]+ 956.24336 291.8
[M+HCOO]- 1018.2443 297.9
[M+CH3COO]- 1032.2600 300.4
[M+Na-2H]- 994.22077 324.3
[M]+ 973.24555 315.9
[M]- 973.24665 315.9
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.