CID 15954412

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

Structural Information

Molecular Formula
C26H31F3N4O5
SMILES
CCC[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/C26H31F3N4O5/c1-3-7-20(24(36)31-16(10-14-22(30)34)11-15-23(35)38-4-2)33-25(37)21-13-12-19(32-21)17-8-5-6-9-18(17)26(27,28)29/h5-6,8-9,11-13,15-16,20,32H,3-4,7,10,14H2,1-2H3,(H2,30,34)(H,31,36)(H,33,37)/b15-11+/t16-,20-/m0/s1
InChIKey
CEHNPYVMSPJWGL-QWSHPKPYSA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]pentanoyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

536.2247 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.23198 226.2
[M+Na]+ 559.21392 225.7
[M-H]- 535.21742 224.8
[M+NH4]+ 554.25852 229.2
[M+K]+ 575.18786 222.2
[M+H-H2O]+ 519.22196 214.4
[M+HCOO]- 581.22290 238.3
[M+CH3COO]- 595.23855 251.8
[M+Na-2H]- 557.19937 218.2
[M]+ 536.22415 222.2
[M]- 536.22525 222.2
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