CID 137383

Isovalerylglucuronide

Structural Information

Molecular Formula
C11H18O8
SMILES
CC(C)CC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI
InChI=1S/C11H18O8/c1-4(2)3-5(12)18-11-8(15)6(13)7(14)9(19-11)10(16)17/h4,6-9,11,13-15H,3H2,1-2H3,(H,16,17)/t6-,7-,8+,9-,11+/m0/s1
InChIKey
VOJAALAAOYUSCT-ZCLKDUABSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

4
Patents

278.10016 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.10744 158.3
[M+Na]+ 301.08938 162.8
[M-H]- 277.09288 156.9
[M+NH4]+ 296.13398 170.2
[M+K]+ 317.06332 163.7
[M+H-H2O]+ 261.09742 153.0
[M+HCOO]- 323.09836 169.8
[M+CH3COO]- 337.11401 192.2
[M+Na-2H]- 299.07483 155.8
[M]+ 278.09961 157.8
[M]- 278.10071 157.8
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

patents stripe