CID 492426

Chembl422357

Structural Information

Molecular Formula
C20H26N2O5
SMILES
CCCN(CCC1=CC=CC=C1)C(=O)[C@H]2[C@@H](CC=C(O2)C(=O)O)NC(=O)C
InChI
InChI=1S/C20H26N2O5/c1-3-12-22(13-11-15-7-5-4-6-8-15)19(24)18-16(21-14(2)23)9-10-17(27-18)20(25)26/h4-8,10,16,18H,3,9,11-13H2,1-2H3,(H,21,23)(H,25,26)/t16-,18-/m1/s1
InChIKey
FDXALHXJQSHZNH-SJLPKXTDSA-N
Compound name
(2R,3R)-3-acetamido-2-[2-phenylethyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.18417 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.19145 191.6
[M+Na]+ 397.17339 193.1
[M-H]- 373.17689 197.6
[M+NH4]+ 392.21799 200.8
[M+K]+ 413.14733 192.8
[M+H-H2O]+ 357.18143 182.4
[M+HCOO]- 419.18237 209.8
[M+CH3COO]- 433.19802 223.9
[M+Na-2H]- 395.15884 190.2
[M]+ 374.18362 192.3
[M]- 374.18472 192.3
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.