CID 5271074

L-leucine, n-[[[(1s,2e)-4-ethoxy-4-oxo-1-[[(3s)-2-oxo-3-pyrrolidinyl]methyl]-2-butenyl]amino]carbonyl]-, methyl ester

Structural Information

Molecular Formula
C19H31N3O6
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)N[C@@H](CC(C)C)C(=O)OC
InChI
InChI=1S/C19H31N3O6/c1-5-28-16(23)7-6-14(11-13-8-9-20-17(13)24)21-19(26)22-15(10-12(2)3)18(25)27-4/h6-7,12-15H,5,8-11H2,1-4H3,(H,20,24)(H2,21,22,26)/b7-6+/t13-,14+,15-/m0/s1
InChIKey
SGWQDSQTRJZAPV-PZECUIMESA-N
Compound name
methyl (2S)-2-[[(E,2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]carbamoylamino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.22128 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.22856 197.9
[M+Na]+ 420.21050 197.0
[M-H]- 396.21400 196.9
[M+NH4]+ 415.25510 207.3
[M+K]+ 436.18444 196.5
[M+H-H2O]+ 380.21854 189.9
[M+HCOO]- 442.21948 212.5
[M+CH3COO]- 456.23513 224.1
[M+Na-2H]- 418.19595 190.2
[M]+ 397.22073 197.6
[M]- 397.22183 197.6
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.