CID 129902187

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

Structural Information

Molecular Formula
C26H34O11
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
InChI
InChI=1S/C26H34O11/c1-13(2)14-4-5-16-9-18(17(27)7-6-15(16)8-14)36-25-24(33)23(32)22(31)19(37-25)12-35-21(30)11-26(3,34)10-20(28)29/h6-7,9,14,19,22-25,31-34H,1,4-5,8,10-12H2,2-3H3,(H,28,29)/t14-,19?,22-,23+,24-,25-,26?/m1/s1
InChIKey
ZNPXBBWORNJCLQ-IIFNKPMQSA-N
Compound name
3-hydroxy-3-methyl-5-oxo-5-[[(3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-7-oxo-2-prop-1-en-2-yl-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

522.2101 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.21738 213.2
[M+Na]+ 545.19932 211.9
[M-H]- 521.20282 214.6
[M+NH4]+ 540.24392 214.6
[M+K]+ 561.17326 218.9
[M+H-H2O]+ 505.20736 207.4
[M+HCOO]- 567.20830 215.8
[M+CH3COO]- 581.22395 239.2
[M+Na-2H]- 543.18477 208.2
[M]+ 522.20955 210.6
[M]- 522.21065 210.6
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.