CID 118753153

Chembl3526790

Structural Information

Molecular Formula
C21H28O9
SMILES
CC1=CC2=C(C(=C1CCO)C)C(=O)[C@](C2)(C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C21H28O9/c1-9-6-11-7-21(3,18(26)13(11)10(2)12(9)4-5-22)8-29-20-16(25)14(23)15(24)17(30-20)19(27)28/h6,14-17,20,22-25H,4-5,7-8H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,20+,21-/m0/s1
InChIKey
QSHDVHAOMMBPQB-OBEJHBQOSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S)-5-(2-hydroxyethyl)-2,4,6-trimethyl-3-oxo-1H-inden-2-yl]methoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.17334 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.18062 195.2
[M+Na]+ 447.16256 201.3
[M-H]- 423.16606 197.2
[M+NH4]+ 442.20716 205.9
[M+K]+ 463.13650 199.6
[M+H-H2O]+ 407.17060 190.9
[M+HCOO]- 469.17154 203.8
[M+CH3COO]- 483.18719 222.2
[M+Na-2H]- 445.14801 191.3
[M]+ 424.17279 197.6
[M]- 424.17389 197.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.