CID 73425913

(2s,3s)-6-(1,2-dihydroxyethyl)-3-hydroxy-5-(hydroxymethyl)-2,7-dimethyl-indan-1-one

Structural Information

Molecular Formula
C14H18O5
SMILES
C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)CO)C(CO)O)C)O
InChI
InChI=1S/C14H18O5/c1-6-11(10(17)5-16)8(4-15)3-9-12(6)14(19)7(2)13(9)18/h3,7,10,13,15-18H,4-5H2,1-2H3/t7-,10?,13-/m0/s1
InChIKey
QGRYIIJVOBGPKL-OEEWOAGKSA-N
Compound name
(2S,3S)-6-(1,2-dihydroxyethyl)-3-hydroxy-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydroinden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

266.11542 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.12270 158.7
[M+Na]+ 289.10464 167.4
[M-H]- 265.10814 158.9
[M+NH4]+ 284.14924 176.4
[M+K]+ 305.07858 163.5
[M+H-H2O]+ 249.11268 154.8
[M+HCOO]- 311.11362 174.7
[M+CH3COO]- 325.12927 192.5
[M+Na-2H]- 287.09009 157.4
[M]+ 266.11487 159.4
[M]- 266.11597 159.4
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.