CID 100916165

3-[[(2r,3s,4r,5r,6s)-3-acetyloxy-4,5-dihydroxy-6-[7-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C41H41O23
SMILES
CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC2=CC(=CC3=[O+]C(=C(C=C23)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C=CC5=CC=C(C=C5)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)COC(=O)CC(=O)O
InChI
InChI=1S/C41H40O23/c1-16(42)59-39-28(15-58-31(50)13-29(47)48)64-41(37(56)35(39)54)61-25-11-20(44)10-24-21(25)12-26(38(60-24)18-8-22(45)32(51)23(46)9-18)62-40-36(55)34(53)33(52)27(63-40)14-57-30(49)7-4-17-2-5-19(43)6-3-17/h2-12,27-28,33-37,39-41,52-56H,13-15H2,1H3,(H5-,43,44,45,46,47,48,49,51)/p+1/t27-,28-,33-,34+,35-,36-,37-,39-,40-,41-/m1/s1
InChIKey
DBWMGCIKSXJMRD-DXTZFQQPSA-O
Compound name
3-[[(2R,3S,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

901.20386 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.21114 280.8
[M+Na]+ 924.19308 285.5
[M-H]- 900.19658 282.2
[M+NH4]+ 919.23768 284.5
[M+K]+ 940.16702 278.2
[M+H-H2O]+ 884.20112 273.5
[M+HCOO]- 946.20206 285.3
[M+CH3COO]- 960.21771 288.1
[M+Na-2H]- 922.17853 308.8
[M]+ 901.20331 308.4
[M]- 901.20441 308.4
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.