CID 6477659

Chembl41437

Structural Information

Molecular Formula
C29H36N4O6
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)N2C=CC=C(C2=O)NC(=O)C3CCCC3
InChI
InChI=1S/C29H36N4O6/c1-2-39-26(35)17-15-22(14-16-25(30)34)31-28(37)24(19-20-9-4-3-5-10-20)33-18-8-13-23(29(33)38)32-27(36)21-11-6-7-12-21/h3-5,8-10,13,15,17-18,21-22,24H,2,6-7,11-12,14,16,19H2,1H3,(H2,30,34)(H,31,37)(H,32,36)/b17-15+/t22-,24-/m0/s1
InChIKey
IYFIVUYOONNQRY-DPAYKPLSSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(cyclopentanecarbonylamino)-2-oxopyridin-1-yl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.2635 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.27078 228.7
[M+Na]+ 559.25272 225.5
[M-H]- 535.25622 234.6
[M+NH4]+ 554.29732 231.2
[M+K]+ 575.22666 223.1
[M+H-H2O]+ 519.26076 217.6
[M+HCOO]- 581.26170 244.6
[M+CH3COO]- 595.27735 254.1
[M+Na-2H]- 557.23817 221.0
[M]+ 536.26295 226.7
[M]- 536.26405 226.7
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.