CID 163194391

(2s,3s,4s,5r,6r)-6-[(2s,3s,4s,5r,6s)-2-carboxy-5-[(2r,3r,4s,5s,6s)-6-carboxy-4,5-dihydroxy-3-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C42H40O25
SMILES
C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC=C(C=C6)O)O)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C(=O)O)O)O)O
InChI
InChI=1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(47)62-35-28(51)27(50)33(38(56)57)65-41(35)67-36-31(63-40-29(52)25(48)26(49)32(64-40)37(54)55)30(53)34(39(58)59)66-42(36)60-18-11-19(45)24-20(46)13-21(61-22(24)12-18)15-4-8-17(44)9-5-15/h1-13,25-36,40-45,48-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+/t25-,26-,27-,28-,29+,30-,31-,32-,33-,34-,35+,36+,40+,41-,42+/m0/s1
InChIKey
VEZCNUXSJSUNJZ-RFVMUXMQSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

944.18585 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.19313 292.9
[M+Na]+ 967.17507 294.9
[M-H]- 943.17857 295.0
[M+NH4]+ 962.21967 295.3
[M+K]+ 983.14901 289.9
[M+H-H2O]+ 927.18311 286.7
[M+HCOO]- 989.18405 295.9
[M+CH3COO]- 1003.1997 298.4
[M+Na-2H]- 965.16052 319.6
[M]+ 944.18530 308.6
[M]- 944.18640 308.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.