CID 6477664

Chembl44284

Structural Information

Molecular Formula
C27H28ClN5O7
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)C3=NOC(=C3)Cl
InChI
InChI=1S/C27H28ClN5O7/c1-2-39-24(35)13-11-18(10-12-23(29)34)30-26(37)21(15-17-7-4-3-5-8-17)33-14-6-9-19(27(33)38)31-25(36)20-16-22(28)40-32-20/h3-9,11,13-14,16,18,21H,2,10,12,15H2,1H3,(H2,29,34)(H,30,37)(H,31,36)/b13-11+/t18-,21-/m0/s1
InChIKey
ZYFWIVUJZBWREH-VPBAUWQKSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-[(5-chloro-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

569.1677 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.17498 233.5
[M+Na]+ 592.15692 234.6
[M-H]- 568.16042 240.8
[M+NH4]+ 587.20152 233.5
[M+K]+ 608.13086 232.3
[M+H-H2O]+ 552.16496 222.6
[M+HCOO]- 614.16590 246.5
[M+CH3COO]- 628.18155 257.5
[M+Na-2H]- 590.14237 228.4
[M]+ 569.16715 239.2
[M]- 569.16825 239.2
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.