CID 14132229

(r)-pantothenic acid 4'-o-b-d-glucoside

Structural Information

Molecular Formula
C15H27NO10
SMILES
CC(C)(COC1C(C(C(C(O1)CO)O)O)O)C(C(=O)NCCC(=O)O)O
InChI
InChI=1S/C15H27NO10/c1-15(2,12(23)13(24)16-4-3-8(18)19)6-25-14-11(22)10(21)9(20)7(5-17)26-14/h7,9-12,14,17,20-23H,3-6H2,1-2H3,(H,16,24)(H,18,19)
InChIKey
GMURXYJSTRMISD-UHFFFAOYSA-N
Compound name
3-[[2-hydroxy-3,3-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

381.16348 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.17076 183.0
[M+Na]+ 404.15270 183.6
[M-H]- 380.15620 178.0
[M+NH4]+ 399.19730 188.6
[M+K]+ 420.12664 184.8
[M+H-H2O]+ 364.16074 177.0
[M+HCOO]- 426.16168 189.9
[M+CH3COO]- 440.17733 211.5
[M+Na-2H]- 402.13815 180.1
[M]+ 381.16293 181.9
[M]- 381.16403 181.9
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.