CID 6478660

Ethyl (e)-3-[3-[2-[[(2s)-4,4-difluoro-2-[[(2s,4s)-1-[(2s)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]-4-phenyl-pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phenyl]prop-2-enoate

Structural Information

Molecular Formula
C38H50F2N4O7
SMILES
CCOC(=O)/C=C/C1=CC=CC(=C1)CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)OCC(C)C)C3=CC=CC=C3
InChI
InChI=1S/C38H50F2N4O7/c1-6-50-33(45)16-15-26-11-10-12-27(19-26)17-18-41-35(46)30(21-32(39)40)42-36(47)31-20-29(28-13-8-7-9-14-28)22-44(31)37(48)34(25(4)5)43-38(49)51-23-24(2)3/h7-16,19,24-25,29-32,34H,6,17-18,20-23H2,1-5H3,(H,41,46)(H,42,47)(H,43,49)/b16-15+/t29-,30+,31+,34+/m1/s1
InChIKey
QGRADFNOSSXXKR-NPWCIAGISA-N
Compound name
ethyl (E)-3-[3-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.36475 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.37203 271.1
[M+Na]+ 735.35397 264.0
[M-H]- 711.35747 273.7
[M+NH4]+ 730.39857 262.9
[M+K]+ 751.32791 263.7
[M+H-H2O]+ 695.36201 258.8
[M+HCOO]- 757.36295 278.9
[M+CH3COO]- 771.37860 288.8
[M+Na-2H]- 733.33942 255.3
[M]+ 712.36420 270.6
[M]- 712.36530 270.6
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.