CID 15954414

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

Structural Information

Molecular Formula
C23H25F3N4O5
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)CNC(=O)C1=CC=C(N1)C2=CC=CC=C2C(F)(F)F
InChI
InChI=1S/C23H25F3N4O5/c1-2-35-21(33)12-8-14(7-11-19(27)31)29-20(32)13-28-22(34)18-10-9-17(30-18)15-5-3-4-6-16(15)23(24,25)26/h3-6,8-10,12,14,30H,2,7,11,13H2,1H3,(H2,27,31)(H,28,34)(H,29,32)/b12-8+/t14-/m0/s1
InChIKey
VCRSWFWRTGMQOX-BCNIOPEESA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]acetyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

494.1777 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.18498 213.4
[M+Na]+ 517.16692 214.4
[M-H]- 493.17042 212.4
[M+NH4]+ 512.21152 218.1
[M+K]+ 533.14086 210.7
[M+H-H2O]+ 477.17496 201.7
[M+HCOO]- 539.17590 227.4
[M+CH3COO]- 553.19155 242.4
[M+Na-2H]- 515.15237 207.8
[M]+ 494.17715 208.9
[M]- 494.17825 208.9
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