CID 15959294

Med.21724, compound 30

Structural Information

Molecular Formula
C33H38FN3O6
SMILES
CCOC(=O)/C=C/[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=C(C=C2)F)CC(=O)[C@H](C(C)C)NC(=O)C3=NOC(=C3)C
InChI
InChI=1S/C33H38FN3O6/c1-5-42-30(39)16-15-27(19-23-9-7-6-8-10-23)35-32(40)25(18-24-11-13-26(34)14-12-24)20-29(38)31(21(2)3)36-33(41)28-17-22(4)43-37-28/h6-17,21,25,27,31H,5,18-20H2,1-4H3,(H,35,40)(H,36,41)/b16-15+/t25-,27-,31+/m1/s1
InChIKey
FCVVBRNWNKLOCV-YLJIJCFQSA-N
Compound name
ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-phenylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

591.2745 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.28178 248.3
[M+Na]+ 614.26372 245.7
[M-H]- 590.26722 254.2
[M+NH4]+ 609.30832 247.8
[M+K]+ 630.23766 244.4
[M+H-H2O]+ 574.27176 236.3
[M+HCOO]- 636.27270 261.1
[M+CH3COO]- 650.28835 264.5
[M+Na-2H]- 612.24917 238.1
[M]+ 591.27395 251.2
[M]- 591.27505 251.2
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.