CID 15954413

Ethyl (e,4s)-7-amino-7-oxo-4-[[(2s)-2-[[5-[2-(trifluoromethyl)phenyl]-1h-pyrrole-2-carbonyl]amino]hexanoyl]amino]hept-2-enoate

Structural Information

Molecular Formula
C27H33F3N4O5
SMILES
CCCC[C@@H](C(=O)N[C@@H](CCC(=O)N)/C=C/C(=O)OCC)NC(=O)C1=CC=C(N1)C2=CC=CC=C2C(F)(F)F
InChI
InChI=1S/C27H33F3N4O5/c1-3-5-10-21(25(37)32-17(11-15-23(31)35)12-16-24(36)39-4-2)34-26(38)22-14-13-20(33-22)18-8-6-7-9-19(18)27(28,29)30/h6-9,12-14,16-17,21,33H,3-5,10-11,15H2,1-2H3,(H2,31,35)(H,32,37)(H,34,38)/b16-12+/t17-,21-/m0/s1
InChIKey
HRJHGTINRUQOET-PVKKJGRPSA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]hexanoyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

550.2403 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.24758 230.5
[M+Na]+ 573.22952 229.5
[M-H]- 549.23302 228.9
[M+NH4]+ 568.27412 232.9
[M+K]+ 589.20346 225.8
[M+H-H2O]+ 533.23756 218.6
[M+HCOO]- 595.23850 242.3
[M+CH3COO]- 609.25415 254.7
[M+Na-2H]- 571.21497 222.1
[M]+ 550.23975 226.8
[M]- 550.24085 226.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe