CID 6478665

[1,1'-biphenyl]-2-carboxylic acid, 2'-[[[(1s)-1-[[[(1s)-1-[[[2-[3-[(1e)-3-ethoxy-3-oxo-1-propenyl]phenyl]ethyl]amino]carbonyl]-3,3-difluoropropyl]amino]carbonyl]-3-methylbutyl]amino]carbonyl]-

Structural Information

Molecular Formula
C37H41F2N3O7
SMILES
CCOC(=O)/C=C/C1=CC=CC(=C1)CCNC(=O)[C@H](CC(F)F)NC(=O)[C@H](CC(C)C)NC(=O)C2=CC=CC=C2C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C37H41F2N3O7/c1-4-49-33(43)17-16-24-10-9-11-25(21-24)18-19-40-35(45)31(22-32(38)39)42-36(46)30(20-23(2)3)41-34(44)28-14-7-5-12-26(28)27-13-6-8-15-29(27)37(47)48/h5-17,21,23,30-32H,4,18-20,22H2,1-3H3,(H,40,45)(H,41,44)(H,42,46)(H,47,48)/b17-16+/t30-,31-/m0/s1
InChIKey
HBTGBUHHLZFUHC-BRTTUORISA-N
Compound name
2-[2-[[(2S)-1-[[(2S)-1-[2-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.29126 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.29854 263.3
[M+Na]+ 700.28048 258.3
[M-H]- 676.28398 265.9
[M+NH4]+ 695.32508 258.8
[M+K]+ 716.25442 256.8
[M+H-H2O]+ 660.28852 249.7
[M+HCOO]- 722.28946 273.8
[M+CH3COO]- 736.30511 282.0
[M+Na-2H]- 698.26593 251.3
[M]+ 677.29071 262.5
[M]- 677.29181 262.5
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

No patent data available for this compound.