CID 15954415

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

Structural Information

Molecular Formula
C26H31F3N4O5
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=C(N2)CCC(F)(F)F
InChI
InChI=1S/C26H31F3N4O5/c1-2-38-23(35)13-10-18(9-12-22(30)34)32-25(37)21(16-17-6-4-3-5-7-17)33-24(36)20-11-8-19(31-20)14-15-26(27,28)29/h3-8,10-11,13,18,21,31H,2,9,12,14-16H2,1H3,(H2,30,34)(H,32,37)(H,33,36)/b13-10+/t18-,21-/m0/s1
InChIKey
TYQIMPVQDZKWKO-QAZBBIQWSA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-(3,3,3-trifluoropropyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

536.2247 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.23198 225.7
[M+Na]+ 559.21392 224.2
[M-H]- 535.21742 223.8
[M+NH4]+ 554.25852 228.3
[M+K]+ 575.18786 220.6
[M+H-H2O]+ 519.22196 213.5
[M+HCOO]- 581.22290 237.8
[M+CH3COO]- 595.23855 250.4
[M+Na-2H]- 557.19937 218.4
[M]+ 536.22415 221.3
[M]- 536.22525 221.3
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

patents stripe