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]+ 267.122696 158.7
[M+Na]+ 289.104638 167.4
[M-H]- 265.108144 158.9
[M+NH4]+ 284.149243 176.4
[M+K]+ 305.078578 163.5
[M+H-H2O]+ 249.112680 154.8
[M+HCOO]- 311.113621 174.7
[M+CH3COO]- 325.129271 192.5
[M+Na-2H]- 287.090086 157.4
[M]+ 266.11487142 159.4
[M]- 266.11596858 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.