CID 5271091

2-heptenoic acid, 7-amino-4-[[[[1-(ethoxycarbonyl)-3-methylbutyl]amino]carbonyl]amino]-7-oxo-, ethyl ester, (2e,4s)-

Structural Information

Molecular Formula
C18H31N3O6
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)NC(CC(C)C)C(=O)OCC
InChI
InChI=1S/C18H31N3O6/c1-5-26-16(23)10-8-13(7-9-15(19)22)20-18(25)21-14(11-12(3)4)17(24)27-6-2/h8,10,12-14H,5-7,9,11H2,1-4H3,(H2,19,22)(H2,20,21,25)/b10-8+/t13-,14?/m0/s1
InChIKey
MSJAFOFBEDYGNS-MEPAQSRUSA-N
Compound name
ethyl (E,4S)-7-amino-4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.22128 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.22856 196.9
[M+Na]+ 408.21050 217.3
[M-H]- 384.21400 210.7
[M+NH4]+ 403.25510 211.6
[M+K]+ 424.18444 197.2
[M+H-H2O]+ 368.21854 188.9
[M+HCOO]- 430.21948 199.8
[M+CH3COO]- 444.23513 228.7
[M+Na-2H]- 406.19595 189.4
[M]+ 385.22073 196.1
[M]- 385.22183 196.1
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.