CID 5272611

[(2s,3r,4r,5s,6r)-5-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4s,5s)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hydroxy-dimethoxy-[?]dione

Structural Information

Molecular Formula
C33H38O22
SMILES
COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O)O
InChI
InChI=1S/C33H38O22/c1-46-23-10(36)3-8-15-16-9(30(45)52-26(15)23)4-12(25(47-2)27(16)53-29(8)44)49-32-22(43)20(41)24(14(6-35)51-32)54-33-28(19(40)18(39)13(5-34)50-33)55-31-21(42)17(38)11(37)7-48-31/h3-4,11,13-14,17-22,24,28,31-43H,5-7H2,1-2H3/t11-,13+,14+,17-,18+,19-,20+,21+,22+,24+,28+,31-,32+,33-/m0/s1
InChIKey
RDMVREZSAXWFEM-DKZRWAFPSA-N
Compound name
6-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

786.1855 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.19278 261.1
[M+Na]+ 809.17472 263.2
[M-H]- 785.17822 257.2
[M+NH4]+ 804.21932 262.7
[M+K]+ 825.14866 261.9
[M+H-H2O]+ 769.18276 263.3
[M+HCOO]- 831.18370 264.1
[M+CH3COO]- 845.19935 267.5
[M+Na-2H]- 807.16017 285.5
[M]+ 786.18495 271.2
[M]- 786.18605 271.2
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.