CID 15954410

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

Structural Information

Molecular Formula
C26H27F3N4O5
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC#C)NC(=O)C1=CC=C(N1)C2=CC=CC=C2C(F)(F)F
InChI
InChI=1S/C26H27F3N4O5/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/h1,5-6,8-9,11-13,15-16,20,32H,4,7,10,14H2,2H3,(H2,30,34)(H,31,36)(H,33,37)/b15-11+/t16-,20-/m0/s1
InChIKey
YEYVGYDPFAUINW-QWSHPKPYSA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]pent-4-ynoyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

532.19336 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.20064 228.6
[M+Na]+ 555.18258 230.2
[M-H]- 531.18608 224.6
[M+NH4]+ 550.22718 230.3
[M+K]+ 571.15652 225.4
[M+H-H2O]+ 515.19062 210.7
[M+HCOO]- 577.19156 235.3
[M+CH3COO]- 591.20721 251.0
[M+Na-2H]- 553.16803 219.1
[M]+ 532.19281 217.9
[M]- 532.19391 217.9
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