CID 6478634

Chembl19463

Structural Information

Molecular Formula
C34H42FN3O6S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)F)CC(=O)[C@H](CC2=CC=CC=C2)NC(=O)SC3CCCC3
InChI
InChI=1S/C34H42FN3O6S/c1-2-44-32(41)19-17-27(16-18-31(36)40)37-33(42)25(20-24-12-14-26(35)15-13-24)22-30(39)29(21-23-8-4-3-5-9-23)38-34(43)45-28-10-6-7-11-28/h3-5,8-9,12-15,17,19,25,27-29H,2,6-7,10-11,16,18,20-22H2,1H3,(H2,36,40)(H,37,42)(H,38,43)/b19-17+/t25-,27+,29+/m1/s1
InChIKey
YTLIVXPEYDPJOC-HASNPWSJSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2R,5S)-5-(cyclopentylsulfanylcarbonylamino)-2-[(4-fluorophenyl)methyl]-4-oxo-6-phenylhexanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

639.27783 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.28511 256.3
[M+Na]+ 662.26705 249.4
[M-H]- 638.27055 260.1
[M+NH4]+ 657.31165 255.9
[M+K]+ 678.24099 246.3
[M+H-H2O]+ 622.27509 245.2
[M+HCOO]- 684.27603 263.5
[M+CH3COO]- 698.29168 270.4
[M+Na-2H]- 660.25250 244.0
[M]+ 639.27728 255.4
[M]- 639.27838 255.4
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.