CID 6449127

L-glutamic acid, n-((4e)-5-(2-furanyl)-3-oxo-4-pentenyl)-, dimethyl ester

Structural Information

Molecular Formula
C16H21NO6
SMILES
COC(=O)CC[C@@H](C(=O)OC)NCCC(=O)/C=C/C1=CC=CO1
InChI
InChI=1S/C16H21NO6/c1-21-15(19)8-7-14(16(20)22-2)17-10-9-12(18)5-6-13-4-3-11-23-13/h3-6,11,14,17H,7-10H2,1-2H3/b6-5+/t14-/m0/s1
InChIKey
USGFARVCQPYQBZ-GJBLVYBDSA-N
Compound name
dimethyl (2S)-2-[[(E)-5-(furan-2-yl)-3-oxopent-4-enyl]amino]pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.1369 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.144176 178.5
[M+Na]+ 346.126118 181.6
[M-H]- 322.129624 181.6
[M+NH4]+ 341.170723 192.0
[M+K]+ 362.100058 181.9
[M+H-H2O]+ 306.134160 171.1
[M+HCOO]- 368.135101 199.5
[M+CH3COO]- 382.150751 207.8
[M+Na-2H]- 344.111566 177.3
[M]+ 323.13635142 184.4
[M]- 323.13744858 184.4
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.