CID 6476890

Chembl433344

Structural Information

Molecular Formula
C29H40FN3O7S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)F)OC(=O)[C@H](C(C)C)NC(=O)SC2CCCC2
InChI
InChI=1S/C29H40FN3O7S/c1-4-39-25(35)16-14-21(13-15-24(31)34)32-27(36)23(17-19-9-11-20(30)12-10-19)40-28(37)26(18(2)3)33-29(38)41-22-7-5-6-8-22/h9-12,14,16,18,21-23,26H,4-8,13,15,17H2,1-3H3,(H2,31,34)(H,32,36)(H,33,38)/b16-14+/t21-,23-,26-/m0/s1
InChIKey
KIKHKTAEPITLMZ-FJLXDMBNSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[(2S)-2-(cyclopentylsulfanylcarbonylamino)-3-methylbutanoyl]oxy-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

593.2571 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.26438 245.0
[M+Na]+ 616.24632 238.9
[M-H]- 592.24982 246.1
[M+NH4]+ 611.29092 247.0
[M+K]+ 632.22026 238.1
[M+H-H2O]+ 576.25436 235.1
[M+HCOO]- 638.25530 251.7
[M+CH3COO]- 652.27095 262.6
[M+Na-2H]- 614.23177 231.7
[M]+ 593.25655 245.6
[M]- 593.25765 245.6
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.