CID 15954407

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

Structural Information

Molecular Formula
C27H33F3N4O5
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=C(N2)C(C)CC(F)(F)F
InChI
InChI=1S/C27H33F3N4O5/c1-3-39-24(36)14-10-19(9-13-23(31)35)32-26(38)22(15-18-7-5-4-6-8-18)34-25(37)21-12-11-20(33-21)17(2)16-27(28,29)30/h4-8,10-12,14,17,19,22,33H,3,9,13,15-16H2,1-2H3,(H2,31,35)(H,32,38)(H,34,37)/b14-10+/t17?,19-,22-/m0/s1
InChIKey
DJQXMQGTIPSATF-IVQZHGDESA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-(4,4,4-trifluorobutan-2-yl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

550.2403 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.24758 229.9
[M+Na]+ 573.22952 227.7
[M-H]- 549.23302 228.0
[M+NH4]+ 568.27412 231.9
[M+K]+ 589.20346 224.7
[M+H-H2O]+ 533.23756 217.9
[M+HCOO]- 595.23850 240.7
[M+CH3COO]- 609.25415 254.1
[M+Na-2H]- 571.21497 221.1
[M]+ 550.23975 225.2
[M]- 550.24085 225.2
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