CID 157009994

2-o-galloyl-(4s,6s)-gallagoyl-d-glucose

Structural Information

Molecular Formula
C41H28O25
SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C6C7=C5COC8=C(C(=C(C9=C(C(=C(C=C9C(=O)O1)O)O)O)C(=C78)C(=O)O6)O)O)O)O)O)O)O
InChI
InChI=1S/C41H28O25/c42-11-1-7(2-12(43)23(11)46)37(56)66-36-32(55)33-15(63-41(36)60)6-62-38(57)8-3-13(44)25(48)27(50)17(8)20-22-21-19-10(5-61-34(21)30(53)29(20)52)18(28(51)31(54)35(19)65-40(22)59)16-9(39(58)64-33)4-14(45)24(47)26(16)49/h1-4,15,32-33,36,41-55,60H,5-6H2/t15-,32+,33-,36-,41-/m1/s1
InChIKey
JMCHOJWVWCHHFC-MUAAPLJWSA-N
Compound name
[(10S,11S,12R,13R,15R)-3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,35-trioxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaen-12-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

920.092 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.09928 279.5
[M+Na]+ 943.08122 282.9
[M+NH4]+ 938.12582 282.3
[M+K]+ 959.05516 291.0
[M-H]- 919.08472 278.8
[M+Na-2H]- 941.06667 302.5
[M]+ 920.09145 281.0
[M]- 920.09255 281.0
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.