CID 492539

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

Structural Information

Molecular Formula
C35H44F2N4O8
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)O
InChI
InChI=1S/C35H44F2N4O8/c1-21(42)38-31(30(23-13-7-3-8-14-23)24-15-9-4-10-16-24)34(47)39-25(17-18-29(43)44)32(45)40-26(19-22-11-5-2-6-12-22)33(46)41-27(35(48)49)20-28(36)37/h3-4,7-10,13-16,22,25-28,30-31H,2,5-6,11-12,17-20H2,1H3,(H,38,42)(H,39,47)(H,40,45)(H,41,46)(H,43,44)(H,48,49)/t25-,26-,27-,31-/m0/s1
InChIKey
SQGWMGNTJLHLSZ-QEETYVBOSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-3,3-difluoropropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

686.31274 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.32002 252.8
[M+Na]+ 709.30196 241.3
[M-H]- 685.30546 252.2
[M+NH4]+ 704.34656 245.9
[M+K]+ 725.27590 243.8
[M+H-H2O]+ 669.31000 240.8
[M+HCOO]- 731.31094 257.2
[M+CH3COO]- 745.32659 282.7
[M+Na-2H]- 707.28741 290.2
[M]+ 686.31219 243.9
[M]- 686.31329 243.9
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.