CID 118753001

Chembl3526265

Structural Information

Molecular Formula
C21H26O10
SMILES
CC1=CC2=C(C(=C1CC(=O)O[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/C21H26O10/c1-8-4-10-6-21(3,7-22)18(27)13(10)9(2)11(8)5-12(23)30-20-16(26)14(24)15(25)17(31-20)19(28)29/h4,14-17,20,22,24-26H,5-7H2,1-3H3,(H,28,29)/t14-,15-,16+,17-,20+,21-/m0/s1
InChIKey
VJELVKOMLXCFNW-OBEJHBQOSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetyl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.1526 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.15988 195.5
[M+Na]+ 461.14182 201.3
[M-H]- 437.14532 197.5
[M+NH4]+ 456.18642 205.3
[M+K]+ 477.11576 200.6
[M+H-H2O]+ 421.14986 191.5
[M+HCOO]- 483.15080 203.5
[M+CH3COO]- 497.16645 224.7
[M+Na-2H]- 459.12727 191.0
[M]+ 438.15205 198.0
[M]- 438.15315 198.0
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.