CID 6993432

(2s)-5-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid

Structural Information

Molecular Formula
C14H25NO6
SMILES
CC(C)(C)OC(=O)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C14H25NO6/c1-13(2,3)20-10(16)8-7-9(11(17)18)15-12(19)21-14(4,5)6/h9H,7-8H2,1-6H3,(H,15,19)(H,17,18)/t9-/m0/s1
InChIKey
YGSRAYJBEREVRB-VIFPVBQESA-N
Compound name
(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

566
Patents

303.16818 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.17546 169.8
[M+Na]+ 326.15740 173.3
[M-H]- 302.16090 168.2
[M+NH4]+ 321.20200 183.0
[M+K]+ 342.13134 174.6
[M+H-H2O]+ 286.16544 165.0
[M+HCOO]- 348.16638 184.9
[M+CH3COO]- 362.18203 204.0
[M+Na-2H]- 324.14285 170.4
[M]+ 303.16763 174.1
[M]- 303.16873 174.1
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