CID 6478230

Chembl20260

Structural Information

Molecular Formula
C31H40FN5O7
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC2=CC=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)C3=NOC(=C3)C
InChI
InChI=1S/C31H40FN5O7/c1-5-43-26(38)13-12-23(17-21-7-6-14-33-28(21)39)34-29(40)24(16-20-8-10-22(32)11-9-20)35-31(42)27(18(2)3)36-30(41)25-15-19(4)44-37-25/h8-13,15,18,21,23-24,27H,5-7,14,16-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,42)(H,36,41)/b13-12+/t21-,23+,24-,27-/m0/s1
InChIKey
CDUSHRVVRRRFJC-WMGNXNFISA-N
Compound name
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

613.2912 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.29848 246.2
[M+Na]+ 636.28042 241.2
[M-H]- 612.28392 249.3
[M+NH4]+ 631.32502 242.6
[M+K]+ 652.25436 240.9
[M+H-H2O]+ 596.28846 234.6
[M+HCOO]- 658.28940 254.3
[M+CH3COO]- 672.30505 269.1
[M+Na-2H]- 634.26587 235.4
[M]+ 613.29065 243.6
[M]- 613.29175 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