CID 129901973

3-hydroxy-3-methyl-5-oxo-5-[[(3s,4s,5r,6s)-3,4,5-trihydroxy-6-[[(2r)-2-(1-hydroxy-1-methyl-ethyl)-7-oxo-1,2,3,4-tetrahydrobenzo[7]annulen-6-yl]oxy]tetrahydropyran-2-yl]methoxy]pentanoic acid

Structural Information

Molecular Formula
C26H36O12
SMILES
CC(C)([C@@H]1CCC2=C(C1)C=CC(=O)C(=C2)O[C@H]3[C@@H]([C@H]([C@@H](C(O3)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O
InChI
InChI=1S/C26H36O12/c1-25(2,34)15-6-4-14-9-17(16(27)7-5-13(14)8-15)37-24-23(33)22(32)21(31)18(38-24)12-36-20(30)11-26(3,35)10-19(28)29/h5,7,9,15,18,21-24,31-35H,4,6,8,10-12H2,1-3H3,(H,28,29)/t15-,18?,21-,22+,23-,24-,26?/m1/s1
InChIKey
LHNNPBWUUYIHIN-ONQVGODWSA-N
Compound name
3-hydroxy-3-methyl-5-oxo-5-[[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-2-(2-hydroxypropan-2-yl)-7-oxo-1,2,3,4-tetrahydrobenzo[7]annulen-6-yl]oxy]oxan-2-yl]methoxy]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.2207 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.22798 215.9
[M+Na]+ 563.20992 213.9
[M-H]- 539.21342 216.0
[M+NH4]+ 558.25452 216.0
[M+K]+ 579.18386 222.3
[M+H-H2O]+ 523.21796 210.4
[M+HCOO]- 585.21890 216.5
[M+CH3COO]- 599.23455 240.1
[M+Na-2H]- 561.19537 213.8
[M]+ 540.22015 213.8
[M]- 540.22125 213.8
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.