CID 501501

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

Structural Information

Molecular Formula
C44H58F2N6O11
SMILES
CC[C@@H](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)NC(=O)C
InChI
InChI=1S/C44H58F2N6O11/c1-3-31(47-26(2)54)40(59)49-33(20-22-37(57)58)42(61)52-39(38(28-15-9-5-10-16-28)29-17-11-6-12-18-29)44(63)50-32(19-21-36(55)56)41(60)51-34(23-27-13-7-4-8-14-27)43(62)48-30(25-53)24-35(45)46/h5-6,9-12,15-18,25,27,30-35,38-39H,3-4,7-8,13-14,19-24H2,1-2H3,(H,47,54)(H,48,62)(H,49,59)(H,50,63)(H,51,60)(H,52,61)(H,55,56)(H,57,58)/t30-,31-,32-,33-,34-,39-/m0/s1
InChIKey
XAFIVXMVHXPOSZ-LKOQSZQXSA-N
Compound name
(4S)-4-[[(2S)-2-acetamidobutanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2S)-4,4-difluoro-1-oxobutan-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

884.41315 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.42043 291.5
[M+Na]+ 907.40237 289.3
[M-H]- 883.40587 298.1
[M+NH4]+ 902.44697 294.2
[M+K]+ 923.37631 282.9
[M+H-H2O]+ 867.41041 266.5
[M+HCOO]- 929.41135 294.2
[M+CH3COO]- 943.42700 321.7
[M+Na-2H]- 905.38782 329.3
[M]+ 884.41260 332.9
[M]- 884.41370 332.9
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.