CID 15959307

Ethyl (e,4s)-4-[[4-[[(e,1r)-1-benzyl-4-ethoxy-4-oxo-but-2-enyl]amino]-4-oxo-butanoyl]amino]-5-phenyl-pent-2-enoate

Structural Information

Molecular Formula
C30H36N2O6
SMILES
CCOC(=O)/C=C/[C@H](NC(=O)CCC(=O)N[C@H](/C=C/C(=O)OCC)CC1=CC=CC=C1)CC2=CC=CC=C2
InChI
InChI=1S/C30H36N2O6/c1-3-37-29(35)19-15-25(21-23-11-7-5-8-12-23)31-27(33)17-18-28(34)32-26(16-20-30(36)38-4-2)22-24-13-9-6-10-14-24/h5-16,19-20,25-26H,3-4,17-18,21-22H2,1-2H3,(H,31,33)(H,32,34)/b19-15+,20-16+/t25-,26+
InChIKey
NDSWYVYFYYLXLX-LVKSPMBZSA-N
Compound name
ethyl (E,4R)-4-[[4-[[(E,2S)-5-ethoxy-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-oxobutanoyl]amino]-5-phenylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

520.2573 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.26458 231.9
[M+Na]+ 543.24652 229.1
[M-H]- 519.25002 235.4
[M+NH4]+ 538.29112 235.4
[M+K]+ 559.22046 225.9
[M+H-H2O]+ 503.25456 220.8
[M+HCOO]- 565.25550 249.1
[M+CH3COO]- 579.27115 248.4
[M+Na-2H]- 541.23197 225.9
[M]+ 520.25675 235.0
[M]- 520.25785 235.0
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.