CID 503473

(4s)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-benzhydryl-2-[[(1s)-1-[[(1s)-1-(cyclohexylmethyl)-2-[[(1s)-3,3-difluoro-1-(phenethyloxycarbamoyl)propyl]amino]-2-oxo-ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C52H65F2N7O14
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=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)NOCCC4=CC=CC=C4
InChI
InChI=1S/C52H65F2N7O14/c1-31(62)55-40(30-44(67)68)50(72)56-37(23-25-43(65)66)48(70)60-46(45(34-18-10-4-11-19-34)35-20-12-5-13-21-35)52(74)57-36(22-24-42(63)64)47(69)58-38(28-33-16-8-3-9-17-33)49(71)59-39(29-41(53)54)51(73)61-75-27-26-32-14-6-2-7-15-32/h2,4-7,10-15,18-21,33,36-41,45-46H,3,8-9,16-17,22-30H2,1H3,(H,55,62)(H,56,72)(H,57,74)(H,58,69)(H,59,71)(H,60,70)(H,61,73)(H,63,64)(H,65,66)(H,67,68)/t36-,37-,38-,39-,40-,46-/m0/s1
InChIKey
CUDOKBXYKFIUBJ-ZVNYPHDXSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2S)-4,4-difluoro-1-oxo-1-(2-phenylethoxyamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1049.4558 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.4631 315.6
[M+Na]+ 1072.4450 311.7
[M-H]- 1048.4485 323.9
[M+NH4]+ 1067.4896 317.9
[M+K]+ 1088.4190 306.2
[M+H-H2O]+ 1032.4531 288.0
[M+HCOO]- 1094.4540 317.3
[M+CH3COO]- 1108.4697 318.8
[M+Na-2H]- 1070.4305 355.3
[M]+ 1049.4553 356.1
[M]- 1049.4563 356.1
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.