CID 15959309

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

Structural Information

Molecular Formula
C30H36N2O8
SMILES
CCOC(=O)/C=C/[C@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](/C=C/C(=O)OCC)CC1=CC=CC=C1)CC2=CC=CC=C2
InChI
InChI=1S/C30H36N2O8/c1-3-39-25(33)17-15-23(19-21-11-7-5-8-12-21)31-29(37)27(35)28(36)30(38)32-24(16-18-26(34)40-4-2)20-22-13-9-6-10-14-22/h5-18,23-24,27-28,35-36H,3-4,19-20H2,1-2H3,(H,31,37)(H,32,38)/b17-15+,18-16+/t23-,24+,27-,28-/m1/s1
InChIKey
SJIBKZHKUSSFHO-GVHNZVRUSA-N
Compound name
ethyl (E,4R)-4-[[(2R,3R)-4-[[(E,2S)-5-ethoxy-5-oxo-1-phenylpent-3-en-2-yl]amino]-2,3-dihydroxy-4-oxobutanoyl]amino]-5-phenylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

552.2472 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.25448 234.4
[M+Na]+ 575.23642 229.7
[M-H]- 551.23992 235.3
[M+NH4]+ 570.28102 234.9
[M+K]+ 591.21036 228.5
[M+H-H2O]+ 535.24446 224.0
[M+HCOO]- 597.24540 247.1
[M+CH3COO]- 611.26105 250.5
[M+Na-2H]- 573.22187 226.1
[M]+ 552.24665 235.5
[M]- 552.24775 235.5
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.