CID 492538

(4s)-4-[[(2s)-2-acetamido-3,3-diphenyl-propanoyl]amino]-5-[[(1s)-1-(cyclohexylmethyl)-2-[[(1s)-3,3-difluoro-1-formyl-propyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C35H44F2N4O7
SMILES
CC(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CC(F)F)C=O
InChI
InChI=1S/C35H44F2N4O7/c1-22(43)38-32(31(24-13-7-3-8-14-24)25-15-9-4-10-16-25)35(48)40-27(17-18-30(44)45)33(46)41-28(19-23-11-5-2-6-12-23)34(47)39-26(21-42)20-29(36)37/h3-4,7-10,13-16,21,23,26-29,31-32H,2,5-6,11-12,17-20H2,1H3,(H,38,43)(H,39,47)(H,40,48)(H,41,46)(H,44,45)/t26-,27-,28-,32-/m0/s1
InChIKey
OHNVXHGAPSHTNY-OAJQQGRKSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-5-[[(2S)-3-cyclohexyl-1-[[(2S)-4,4-difluoro-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

670.3178 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.32508 253.2
[M+Na]+ 693.30702 242.6
[M-H]- 669.31052 253.8
[M+NH4]+ 688.35162 247.6
[M+K]+ 709.28096 243.6
[M+H-H2O]+ 653.31506 240.6
[M+HCOO]- 715.31600 259.7
[M+CH3COO]- 729.33165 281.4
[M+Na-2H]- 691.29247 241.1
[M]+ 670.31725 245.1
[M]- 670.31835 245.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.