CID 101040799

[(2s,3r,4s,5r,6r)-6-[[(2r,3s,4s,5r,6s)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] (e)-3-[4-[(2s,3r,4s,5s,6r)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate

Structural Information

Molecular Formula
C53H57O26
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=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)OC)O)OC)O)O)O)O)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C=CC8=CC(=C(C=C8)O)O)O)O)O
InChI
InChI=1S/C53H56O26/c1-22-49(79-39(59)13-7-23-4-9-27(10-5-23)74-52-46(66)43(63)41(61)36(77-52)20-71-38(58)12-8-24-6-11-29(55)31(57)14-24)45(65)48(68)51(73-22)72-21-37-42(62)44(64)47(67)53(78-37)76-35-19-28-30(56)17-26(54)18-32(28)75-50(35)25-15-33(69-2)40(60)34(16-25)70-3/h4-19,22,36-37,41-49,51-53,61-68H,20-21H2,1-3H3,(H4-,54,55,56,57,58,60)/p+1/b13-7+/t22-,36+,37+,41+,42+,43-,44-,45-,46+,47+,48+,49-,51+,52+,53+/m0/s1
InChIKey
QEXIJXCCZOALAC-CNKOQMMISA-O
Compound name
[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1109.3138 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1110.3211 311.2
[M+Na]+ 1132.3030 318.8
[M-H]- 1108.3065 313.8
[M+NH4]+ 1127.3476 316.1
[M+K]+ 1148.2770 310.3
[M+H-H2O]+ 1092.3111 307.7
[M+HCOO]- 1154.3120 316.2
[M+CH3COO]- 1168.3277 318.2
[M+Na-2H]- 1130.2885 342.0
[M]+ 1109.3133 340.5
[M]- 1109.3143 340.5
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.