CID 6476893

Chembl89315

Structural Information

Molecular Formula
C28H35FN4O8
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)F)OC(=O)[C@H](C(C)C)NC(=O)C2=NOC(=C2)C
InChI
InChI=1S/C28H35FN4O8/c1-5-39-24(35)13-11-20(10-12-23(30)34)31-27(37)22(15-18-6-8-19(29)9-7-18)40-28(38)25(16(2)3)32-26(36)21-14-17(4)41-33-21/h6-9,11,13-14,16,20,22,25H,5,10,12,15H2,1-4H3,(H2,30,34)(H,31,37)(H,32,36)/b13-11+/t20-,22-,25-/m0/s1
InChIKey
YJFMXXPPIPGSGB-OBOJWRGTSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

574.2439 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.25118 240.1
[M+Na]+ 597.23312 237.5
[M-H]- 573.23662 243.0
[M+NH4]+ 592.27772 240.2
[M+K]+ 613.20706 239.2
[M+H-H2O]+ 557.24116 229.1
[M+HCOO]- 619.24210 253.5
[M+CH3COO]- 633.25775 263.3
[M+Na-2H]- 595.21857 229.4
[M]+ 574.24335 243.6
[M]- 574.24445 243.6
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

patents stripe