CID 102586937

854102-51-5

Structural Information

Molecular Formula
C12H21NO6
SMILES
CC(C)(C)OC(=O)N[C@H](CCC(=O)OC)CC(=O)O
InChI
InChI=1S/C12H21NO6/c1-12(2,3)19-11(17)13-8(7-9(14)15)5-6-10(16)18-4/h8H,5-7H2,1-4H3,(H,13,17)(H,14,15)/t8-/m1/s1
InChIKey
BQRPQYGOOWCDMZ-MRVPVSSYSA-N
Compound name
(3R)-6-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.1369 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.14418 163.0
[M+Na]+ 298.12612 166.8
[M-H]- 274.12962 161.4
[M+NH4]+ 293.17072 178.0
[M+K]+ 314.10006 167.9
[M+H-H2O]+ 258.13416 157.6
[M+HCOO]- 320.13510 181.0
[M+CH3COO]- 334.15075 198.3
[M+Na-2H]- 296.11157 163.1
[M]+ 275.13635 167.1
[M]- 275.13745 167.1
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

No patent data available for this compound.