CID 7015770

(2s,3r)-3-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid

Structural Information

Molecular Formula
C13H25NO5
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)OC(C)(C)C)OC(C)(C)C
InChI
InChI=1S/C13H25NO5/c1-8(18-12(2,3)4)9(10(15)16)14-11(17)19-13(5,6)7/h8-9H,1-7H3,(H,14,17)(H,15,16)/t8-,9+/m1/s1
InChIKey
LKRXXARJBFBMCE-BDAKNGLRSA-N
Compound name
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

250
Patents

275.17328 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.180556 164.2
[M+Na]+ 298.162498 167.9
[M-H]- 274.166004 162.8
[M+NH4]+ 293.207103 179.6
[M+K]+ 314.136438 169.5
[M+H-H2O]+ 258.170540 159.7
[M+HCOO]- 320.171481 180.0
[M+CH3COO]- 334.187131 200.5
[M+Na-2H]- 296.147946 165.0
[M]+ 275.17273142 167.5
[M]- 275.17382858 167.5
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