CID 6478222

Chembl328539

Structural Information

Molecular Formula
C32H41FN4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)F)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C32H41FN4O7/c1-4-43-29(39)17-15-25(14-16-28(34)38)35-30(40)27(19-22-10-12-24(33)13-11-22)36-31(41)26(18-21(2)3)37-32(42)44-20-23-8-6-5-7-9-23/h5-13,15,17,21,25-27H,4,14,16,18-20H2,1-3H3,(H2,34,38)(H,35,40)(H,36,41)(H,37,42)/b17-15+/t25-,26-,27-/m0/s1
InChIKey
PZKURPFOPFCGSW-PRCOIIFLSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

612.2959 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.30318 250.6
[M+Na]+ 635.28512 245.0
[M-H]- 611.28862 252.2
[M+NH4]+ 630.32972 236.8
[M+K]+ 651.25906 245.1
[M+H-H2O]+ 595.29316 238.3
[M+HCOO]- 657.29410 221.5
[M+CH3COO]- 671.30975 273.0
[M+Na-2H]- 633.27057 239.9
[M]+ 612.29535 250.9
[M]- 612.29645 250.9
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.