CID 7018812

16966-09-9

Structural Information

Molecular Formula
C16H23NO5
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1)OC(C)(C)C
InChI
InChI=1S/C16H23NO5/c1-11(22-16(2,3)4)13(14(18)19)17-15(20)21-10-12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19)/t11-,13+/m1/s1
InChIKey
QJYMOTAFFJDTAG-YPMHNXCESA-N
Compound name
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

309.15762 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.164896 173.2
[M+Na]+ 332.146838 176.1
[M-H]- 308.150344 174.6
[M+NH4]+ 327.191443 186.5
[M+K]+ 348.120778 175.9
[M+H-H2O]+ 292.154880 166.4
[M+HCOO]- 354.155821 191.0
[M+CH3COO]- 368.171471 205.2
[M+Na-2H]- 330.132286 173.8
[M]+ 309.15707142 175.6
[M]- 309.15816858 175.6
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