CID 492537

(3s)-3-[[(2s)-2-[[(2s)-2-[[(2s)-2-acetamido-3,3-diphenyl-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-cyclohexyl-propanoyl]amino]-5,5-difluoro-2-oxo-pentanoic acid

Structural Information

Molecular Formula
C36H44F2N4O9
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)C(=O)O
InChI
InChI=1S/C36H44F2N4O9/c1-21(43)39-31(30(23-13-7-3-8-14-23)24-15-9-4-10-16-24)35(49)40-25(17-18-29(44)45)33(47)42-27(19-22-11-5-2-6-12-22)34(48)41-26(20-28(37)38)32(46)36(50)51/h3-4,7-10,13-16,22,25-28,30-31H,2,5-6,11-12,17-20H2,1H3,(H,39,43)(H,40,49)(H,41,48)(H,42,47)(H,44,45)(H,50,51)/t25-,26-,27-,31-/m0/s1
InChIKey
DXDOYGYVCUCKQV-QEETYVBOSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

714.3076 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.31488 261.1
[M+Na]+ 737.29682 261.9
[M-H]- 713.30032 265.9
[M+NH4]+ 732.34142 247.6
[M+K]+ 753.27076 254.2
[M+H-H2O]+ 697.30486 238.0
[M+HCOO]- 759.30580 221.6
[M+CH3COO]- 773.32145 287.7
[M+Na-2H]- 735.28227 294.0
[M]+ 714.30705 300.4
[M]- 714.30815 300.4
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.