CID 46937089

Methyl (3s)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate

Structural Information

Molecular Formula
C11H19NO5
SMILES
CC(=O)[C@H](CC(=O)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C11H19NO5/c1-7(13)8(6-9(14)16-5)12-10(15)17-11(2,3)4/h8H,6H2,1-5H3,(H,12,15)/t8-/m0/s1
InChIKey
QKEQESWFLCEUCV-QMMMGPOBSA-N
Compound name
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.12633 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.13361 155.3
[M+Na]+ 268.11555 160.1
[M-H]- 244.11905 155.4
[M+NH4]+ 263.16015 172.4
[M+K]+ 284.08949 161.8
[M+H-H2O]+ 228.12359 150.2
[M+HCOO]- 290.12453 174.9
[M+CH3COO]- 304.14018 195.6
[M+Na-2H]- 266.10100 156.3
[M]+ 245.12578 159.5
[M]- 245.12688 159.5
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

No patent data available for this compound.