CID 471912

Caffeic acid tetramer glucoside

Structural Information

Molecular Formula
C42H40O21
SMILES
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)C2[C@@H](C3=CC(=C(C=C3C=C2C(=O)O[C@H](CC4=CC(=C(C=C4)O)O)C(=O)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O
InChI
InChI=1S/C42H40O21/c43-15-32-35(51)36(52)37(53)42(63-32)62-29-14-20-19(13-28(29)50)11-21(40(58)60-30(38(54)55)9-16-1-4-22(44)25(47)7-16)34(33(20)18-3-6-24(46)27(49)12-18)41(59)61-31(39(56)57)10-17-2-5-23(45)26(48)8-17/h1-8,11-14,30-37,42-53H,9-10,15H2,(H,54,55)(H,56,57)/t30-,31-,32?,33-,34?,35?,36?,37?,42?/m1/s1
InChIKey
HRBXHLVQWNWQGM-LKPMOKQPSA-N
Compound name
(2R)-2-[(1R)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-6-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

880.20624 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.21352 275.4
[M+Na]+ 903.19546 280.2
[M-H]- 879.19896 279.3
[M+NH4]+ 898.24006 278.8
[M+K]+ 919.16940 271.1
[M+H-H2O]+ 863.20350 260.6
[M+HCOO]- 925.20444 279.7
[M+CH3COO]- 939.22009 282.6
[M+Na-2H]- 901.18091 301.3
[M]+ 880.20569 297.2
[M]- 880.20679 297.2
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.