CID 72004

Emiglitate

Structural Information

Molecular Formula
C17H25NO7
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O
InChI
InChI=1S/C17H25NO7/c1-2-24-17(23)11-3-5-12(6-4-11)25-8-7-18-9-14(20)16(22)15(21)13(18)10-19/h3-6,13-16,19-22H,2,7-10H2,1H3/t13-,14+,15-,16-/m1/s1
InChIKey
NWWORXYTJRPSMC-QKPAOTATSA-N
Compound name
ethyl 4-[2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

34
References

9402
Patents

355.16312 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.17040 181.8
[M+Na]+ 378.15234 185.8
[M-H]- 354.15584 181.3
[M+NH4]+ 373.19694 190.5
[M+K]+ 394.12628 183.1
[M+H-H2O]+ 338.16038 173.8
[M+HCOO]- 400.16132 193.8
[M+CH3COO]- 414.17697 206.1
[M+Na-2H]- 376.13779 179.4
[M]+ 355.16257 181.5
[M]- 355.16367 181.5
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