CID 129901105

(2r)-3-(3,4-dihydroxyphenyl)-2-[(e)-3-[(2r,3s)-2-(3,4-dihydroxyphenyl)-3-[(1r)-1-[(3,4-dihydroxyphenyl)methyl]-2-methoxy-2-oxo-ethoxy]carbonyl-7-hydroxy-2,3-dihydrobenzofuran-4-yl]prop-2-enoyl]oxy-propanoic acid

Structural Information

Molecular Formula
C37H32O16
SMILES
COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)[C@@H]2[C@@H](OC3=C(C=CC(=C23)/C=C/C(=O)O[C@H](CC4=CC(=C(C=C4)O)O)C(=O)O)O)C5=CC(=C(C=C5)O)O
InChI
InChI=1S/C37H32O16/c1-50-36(48)29(15-18-3-8-22(39)26(43)13-18)52-37(49)32-31-19(4-10-24(41)34(31)53-33(32)20-5-9-23(40)27(44)16-20)6-11-30(45)51-28(35(46)47)14-17-2-7-21(38)25(42)12-17/h2-13,16,28-29,32-33,38-44H,14-15H2,1H3,(H,46,47)/b11-6+/t28-,29-,32+,33+/m1/s1
InChIKey
REHAMWBRZKUHPN-OKTULMLXSA-N
Compound name
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.169 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.17628 253.6
[M+Na]+ 755.15822 259.3
[M-H]- 731.16172 257.9
[M+NH4]+ 750.20282 257.6
[M+K]+ 771.13216 252.6
[M+H-H2O]+ 715.16626 237.5
[M+HCOO]- 777.16720 258.9
[M+CH3COO]- 791.18285 262.3
[M+Na-2H]- 753.14367 274.0
[M]+ 732.16845 278.3
[M]- 732.16955 278.3
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.