CID 51136364

Ns00097133

Structural Information

Molecular Formula
C27H36O13
SMILES
CC(=CC1(C(C(C(=O)C(C1=O)(C)C)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)C
InChI
InChI=1S/C27H36O13/c1-11(2)9-27(37)23(36)25(3,4)22(35)26(5,6)24(27)40-21-19(33)18(32)17(31)15(39-21)10-38-20(34)12-7-13(28)16(30)14(29)8-12/h7-9,15,17-19,21,24,28-33,37H,10H2,1-6H3/t15-,17-,18+,19-,21+,24?,27?/m1/s1
InChIKey
ZOEFIRUNMVHSJA-XXZDZOCTSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4,4,6,6-tetramethyl-2-(2-methylprop-1-enyl)-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.2156 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.222876 208.7
[M+Na]+ 591.204818 213.9
[M-H]- 567.208324 207.0
[M+NH4]+ 586.249423 210.4
[M+K]+ 607.178758 201.6
[M+H-H2O]+ 551.212860 216.9
[M+HCOO]- 613.213801 213.0
[M+CH3COO]- 627.229451 249.5
[M+Na-2H]- 589.190266 235.0
[M]+ 568.21505142 216.2
[M]- 568.21614858 216.2
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.