CID 6478161

Chembl96933

Structural Information

Molecular Formula
C32H41FN4O7
SMILES
CCOC(=O)/C(=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2)/F
InChI
InChI=1S/C32H41FN4O7/c1-4-43-31(41)25(33)19-24(15-16-28(34)38)35-29(39)27(18-22-11-7-5-8-12-22)36-30(40)26(17-21(2)3)37-32(42)44-20-23-13-9-6-10-14-23/h5-14,19,21,24,26-27H,4,15-18,20H2,1-3H3,(H2,34,38)(H,35,39)(H,36,40)(H,37,42)/b25-19-/t24-,26-,27-/m0/s1
InChIKey
ICCJNCBCRNYUJM-RTPAIBSSSA-N
Compound name
ethyl (Z,4S)-7-amino-2-fluoro-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

612.2959 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.30318 250.1
[M+Na]+ 635.28512 243.4
[M-H]- 611.28862 251.4
[M+NH4]+ 630.32972 236.2
[M+K]+ 651.25906 244.2
[M+H-H2O]+ 595.29316 238.0
[M+HCOO]- 657.29410 217.2
[M+CH3COO]- 671.30975 272.4
[M+Na-2H]- 633.27057 239.1
[M]+ 612.29535 249.4
[M]- 612.29645 249.4
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.