CID 6478231

Chembl279448

Structural Information

Molecular Formula
C32H41FN4O7
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)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/C32H41FN4O7/c1-5-43-28(39)13-12-25(17-22-7-6-14-34-30(22)40)35-31(41)23(16-21-8-10-24(33)11-9-21)18-27(38)29(19(2)3)36-32(42)26-15-20(4)44-37-26/h8-13,15,19,22-23,25,29H,5-7,14,16-18H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)/b13-12+/t22-,23+,25+,29-/m0/s1
InChIKey
PRMCQSGWRSVXJB-QGLRYSDDSA-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-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

612.2959 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.30318 247.0
[M+Na]+ 635.28512 242.5
[M-H]- 611.28862 249.8
[M+NH4]+ 630.32972 243.7
[M+K]+ 651.25906 241.5
[M+H-H2O]+ 595.29316 235.6
[M+HCOO]- 657.29410 253.7
[M+CH3COO]- 671.30975 266.9
[M+Na-2H]- 633.27057 234.8
[M]+ 612.29535 245.5
[M]- 612.29645 245.5
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