CID 90658852

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-oxo-2-(3,4,5-trihydroxyphenyl)-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate

Structural Information

Molecular Formula
C40H44O23
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(OC4=CC(=CC(=O)C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=C(C=C6)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C40H44O23/c1-13-26(45)30(49)33(52)38(58-13)57-12-25-29(48)32(51)35(54)40(63-25)61-23-10-18-19(42)8-17(9-22(18)60-36(23)15-6-20(43)27(46)21(44)7-15)59-39-34(53)31(50)28(47)24(62-39)11-56-37(55)14-2-4-16(41)5-3-14/h2-10,13,24-26,28-35,38-41,43-54H,11-12H2,1H3/t13-,24-,25-,26-,28-,29-,30+,31+,32+,33+,34-,35-,38-,39-,40-/m1/s1
InChIKey
YETMGJDKDDSSSD-XPOHUVJOSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-oxo-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

892.22736 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.23464 282.7
[M+Na]+ 915.21658 287.1
[M-H]- 891.22008 282.0
[M+NH4]+ 910.26118 285.3
[M+K]+ 931.19052 282.4
[M+H-H2O]+ 875.22462 278.9
[M+HCOO]- 937.22556 286.1
[M+CH3COO]- 951.24121 288.9
[M+Na-2H]- 913.20203 309.4
[M]+ 892.22681 296.4
[M]- 892.22791 296.4
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.