CID 53477719

Schembl21594787

Structural Information

Molecular Formula
C14H24O8
SMILES
CCCC(C(C)C)C(=O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI
InChI=1S/C14H24O8/c1-4-5-7(6(2)3)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h6-11,14-17H,4-5H2,1-3H3,(H,18,19)/t7?,8-,9-,10+,11-,14?/m0/s1
InChIKey
HFJIBPMXGQVSGX-HGIFLAPPSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-propan-2-ylpentanoyloxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

320.14713 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.15441 171.5
[M+Na]+ 343.13635 174.6
[M-H]- 319.13985 169.6
[M+NH4]+ 338.18095 181.7
[M+K]+ 359.11029 175.5
[M+H-H2O]+ 303.14439 166.0
[M+HCOO]- 365.14533 181.1
[M+CH3COO]- 379.16098 202.2
[M+Na-2H]- 341.12180 166.4
[M]+ 320.14658 171.5
[M]- 320.14768 171.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe