CID 6478262

Chembl327395

Structural Information

Molecular Formula
C28H40N4O9
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C28H40N4O9/c1-4-40-25(36)15-11-20(10-13-23(29)33)30-26(37)21(12-14-24(34)35)31-27(38)22(16-18(2)3)32-28(39)41-17-19-8-6-5-7-9-19/h5-9,11,15,18,20-22H,4,10,12-14,16-17H2,1-3H3,(H2,29,33)(H,30,37)(H,31,38)(H,32,39)(H,34,35)/b15-11+/t20-,21-,22-/m0/s1
InChIKey
PLVNGKBUISWJOO-XTSXRMEESA-N
Compound name
(4S)-5-[[(E,4S)-7-amino-1-ethoxy-1,7-dioxohept-2-en-4-yl]amino]-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.27954 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.28682 222.6
[M+Na]+ 599.26876 238.7
[M-H]- 575.27226 236.7
[M+NH4]+ 594.31336 235.4
[M+K]+ 615.24270 230.4
[M+H-H2O]+ 559.27680 225.6
[M+HCOO]- 621.27774 212.2
[M+CH3COO]- 635.29339 264.3
[M+Na-2H]- 597.25421 216.0
[M]+ 576.27899 213.4
[M]- 576.28009 213.4
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.