CID 15954400

Ethyl (e,4s)-7-amino-7-oxo-4-[[(2s)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1h-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate

Structural Information

Molecular Formula
C30H31F3N4O5
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=C(N2)C3=CC=CC=C3C(F)(F)F
InChI
InChI=1S/C30H31F3N4O5/c1-2-42-27(39)17-13-20(12-16-26(34)38)35-29(41)25(18-19-8-4-3-5-9-19)37-28(40)24-15-14-23(36-24)21-10-6-7-11-22(21)30(31,32)33/h3-11,13-15,17,20,25,36H,2,12,16,18H2,1H3,(H2,34,38)(H,35,41)(H,37,40)/b17-13+/t20-,25-/m0/s1
InChIKey
UUPVJVGPYIPWSE-DOULXXCGSA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

584.2247 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.23198 236.3
[M+Na]+ 607.21392 234.8
[M-H]- 583.21742 237.8
[M+NH4]+ 602.25852 236.5
[M+K]+ 623.18786 230.4
[M+H-H2O]+ 567.22196 223.3
[M+HCOO]- 629.22290 248.2
[M+CH3COO]- 643.23855 259.5
[M+Na-2H]- 605.19937 229.1
[M]+ 584.22415 231.3
[M]- 584.22525 231.3
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

No patent data available for this compound.