CID 7017896

(2s)-3-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

Structural Information

Molecular Formula
C12H23NO5
SMILES
CC(C)(C)OC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H23NO5/c1-11(2,3)17-7-8(9(14)15)13-10(16)18-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)/t8-/m0/s1
InChIKey
BPYLRGKEIUPMRJ-QMMMGPOBSA-N
Compound name
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

454
Patents

261.15762 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.16490 160.7
[M+Na]+ 284.14684 165.0
[M-H]- 260.15034 159.4
[M+NH4]+ 279.19144 176.7
[M+K]+ 300.12078 166.1
[M+H-H2O]+ 244.15488 156.1
[M+HCOO]- 306.15582 177.7
[M+CH3COO]- 320.17147 196.5
[M+Na-2H]- 282.13229 163.0
[M]+ 261.15707 164.2
[M]- 261.15817 164.2
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