CID 118753006

Chembl3526274

Structural Information

Molecular Formula
C21H28O9
SMILES
CC1=CC2=C(C(=C1CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C)C(=O)[C@](C2)(C)CO
InChI
InChI=1S/C21H28O9/c1-9-6-11-7-21(3,8-22)18(26)13(11)10(2)12(9)4-5-29-20-16(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
DTPWYUAUCFZJHT-OBEJHBQOSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]ethoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.17334 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.18062 196.5
[M+Na]+ 447.16256 203.4
[M+NH4]+ 442.20716 200.3
[M+K]+ 463.13650 202.4
[M-H]- 423.16606 195.8
[M+Na-2H]- 445.14801 194.3
[M]+ 424.17279 196.8
[M]- 424.17389 196.8
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.