CID 170455201

Ethyl (3r,4r,5s)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate

Structural Information

Molecular Formula
C16H26N2O4
SMILES
CCC(C=C)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC
InChI
InChI=1S/C16H26N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h5,9,12-15H,1,6-8,17H2,2-4H3,(H,18,19)/t12?,13-,14+,15+/m0/s1
InChIKey
MUAGTAQKUAIPBF-FGDMXMHKSA-N
Compound name
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.18927 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.196546 175.4
[M+Na]+ 333.178488 178.8
[M-H]- 309.181994 177.6
[M+NH4]+ 328.223093 189.4
[M+K]+ 349.152428 177.4
[M+H-H2O]+ 293.186530 168.3
[M+HCOO]- 355.187471 194.5
[M+CH3COO]- 369.203121 213.4
[M+Na-2H]- 331.163936 171.9
[M]+ 310.18872142 175.2
[M]- 310.18981858 175.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.