CID 10652650

[(2s,3r,4s,5r,6s)-6-[3-[(2s,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

Structural Information

Molecular Formula
C34H40O19
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC(=O)C)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O
InChI
InChI=1S/C34H40O19/c1-11-21(39)24(42)31(53-32-26(44)22(40)18(38)10-46-32)34(47-11)52-30-23(41)20-17(37)8-16(9-19(20)51-29(30)14-4-6-15(36)7-5-14)50-33-27(45)25(43)28(12(2)48-33)49-13(3)35/h4-9,11-12,18,21-22,24-28,31-34,36-40,42-45H,10H2,1-3H3/t11-,12-,18+,21-,22-,24+,25-,26+,27+,28-,31+,32-,33-,34-/m0/s1
InChIKey
RPDNKMCDJHBQTM-NLOCSJTESA-N
Compound name
[(2S,3R,4S,5R,6S)-6-[3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

752.2164 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.22368 264.1
[M+Na]+ 775.20562 266.8
[M-H]- 751.20912 261.2
[M+NH4]+ 770.25022 265.7
[M+K]+ 791.17956 262.7
[M+H-H2O]+ 735.21366 259.4
[M+HCOO]- 797.21460 267.0
[M+CH3COO]- 811.23025 270.3
[M+Na-2H]- 773.19107 289.6
[M]+ 752.21585 275.4
[M]- 752.21695 275.4
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.