CID 15959308

Ethyl (e,4s)-4-[[(3s)-4-[[(e,1r)-1-benzyl-4-ethoxy-4-oxo-but-2-enyl]amino]-3-hydroxy-4-oxo-butanoyl]amino]-5-phenyl-pent-2-enoate

Structural Information

Molecular Formula
C30H36N2O7
SMILES
CCOC(=O)/C=C/[C@H](CC1=CC=CC=C1)NC(=O)C[C@@H](C(=O)N[C@H](CC2=CC=CC=C2)/C=C/C(=O)OCC)O
InChI
InChI=1S/C30H36N2O7/c1-3-38-28(35)17-15-24(19-22-11-7-5-8-12-22)31-27(34)21-26(33)30(37)32-25(16-18-29(36)39-4-2)20-23-13-9-6-10-14-23/h5-18,24-26,33H,3-4,19-21H2,1-2H3,(H,31,34)(H,32,37)/b17-15+,18-16+/t24-,25+,26+/m1/s1
InChIKey
ABDLRLCCCHNRIW-ZQIAFNCTSA-N
Compound name
ethyl (E,4S)-4-[[(3S)-4-[[(E,2R)-5-ethoxy-5-oxo-1-phenylpent-3-en-2-yl]amino]-3-hydroxy-4-oxobutanoyl]amino]-5-phenylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.25226 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.25954 233.3
[M+Na]+ 559.24148 229.6
[M-H]- 535.24498 235.5
[M+NH4]+ 554.28608 235.3
[M+K]+ 575.21542 227.3
[M+H-H2O]+ 519.24952 222.5
[M+HCOO]- 581.25046 248.3
[M+CH3COO]- 595.26611 249.3
[M+Na-2H]- 557.22693 226.1
[M]+ 536.25171 235.4
[M]- 536.25281 235.4
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.