CID 15954428

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

Structural Information

Molecular Formula
C31H33F3N4O5
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)C2=CC=C(N2)C3=CC=CC=C3C(F)(F)F
InChI
InChI=1S/C31H33F3N4O5/c1-3-43-28(40)18-14-21(13-17-27(35)39)36-29(41)26(19-20-9-5-4-6-10-20)38(2)30(42)25-16-15-24(37-25)22-11-7-8-12-23(22)31(32,33)34/h4-12,14-16,18,21,26,37H,3,13,17,19H2,1-2H3,(H2,35,39)(H,36,41)/b18-14+/t21-,26-/m0/s1
InChIKey
VDALWLMVGWCGMZ-KGKZSPKZSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[methyl-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

598.2403 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.24758 240.9
[M+Na]+ 621.22952 239.1
[M-H]- 597.23302 243.6
[M+NH4]+ 616.27412 241.2
[M+K]+ 637.20346 236.0
[M+H-H2O]+ 581.23756 227.8
[M+HCOO]- 643.23850 253.0
[M+CH3COO]- 657.25415 265.1
[M+Na-2H]- 619.21497 232.6
[M]+ 598.23975 237.5
[M]- 598.24085 237.5
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