CID 6478633

Chembl280113

Structural Information

Molecular Formula
C31H42F3N3O6S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)C(F)(F)F)CC(=O)[C@H](C(C)C)NC(=O)SC2CCCC2
InChI
InChI=1S/C31H42F3N3O6S/c1-4-43-27(40)16-14-23(13-15-26(35)39)36-29(41)21(17-20-9-11-22(12-10-20)31(32,33)34)18-25(38)28(19(2)3)37-30(42)44-24-7-5-6-8-24/h9-12,14,16,19,21,23-24,28H,4-8,13,15,17-18H2,1-3H3,(H2,35,39)(H,36,41)(H,37,42)/b16-14+/t21-,23+,28+/m1/s1
InChIKey
FNNOAAOFOLZWHK-QIJBOLTISA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2R,5S)-5-(cyclopentylsulfanylcarbonylamino)-6-methyl-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]heptanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.27466 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.28194 252.3
[M+Na]+ 664.26388 246.1
[M-H]- 640.26738 250.6
[M+NH4]+ 659.30848 248.4
[M+K]+ 680.23782 244.2
[M+H-H2O]+ 624.27192 241.5
[M+HCOO]- 686.27286 232.3
[M+CH3COO]- 700.28851 271.0
[M+Na-2H]- 662.24933 238.7
[M]+ 641.27411 249.6
[M]- 641.27521 249.6
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

No patent data available for this compound.