CID 91758418

496066-90-1

Structural Information

Molecular Formula
C37H46O24
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O
InChI
InChI=1S/C37H46O24/c1-10-30(59-35-27(50)22(45)17(43)8-54-35)29(52)33(61-36-28(51)25(48)23(46)19(58-36)9-55-34-26(49)21(44)16(42)7-53-34)37(56-10)60-32-24(47)20-15(41)5-12(38)6-18(20)57-31(32)11-2-3-13(39)14(40)4-11/h2-6,10,16-17,19,21-23,25-30,33-46,48-52H,7-9H2,1H3/t10-,16+,17+,19+,21-,22-,23+,25-,26+,27+,28+,29+,30-,33+,34-,35-,36-,37-/m0/s1
InChIKey
QXIJGBONMUSOEG-YQGCXHMISA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

874.2379 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.24518 277.4
[M+Na]+ 897.22712 280.2
[M-H]- 873.23062 274.4
[M+NH4]+ 892.27172 279.2
[M+K]+ 913.20106 278.7
[M+H-H2O]+ 857.23516 277.7
[M+HCOO]- 919.23610 280.1
[M+CH3COO]- 933.25175 283.0
[M+Na-2H]- 895.21257 305.1
[M]+ 874.23735 285.9
[M]- 874.23845 285.9
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.