CID 500575

(4r)-4-(n-{(1s)-1-[n-((1s)-2-{(2s,4r)-2-[n-(1-ethyl-3,3,3-trifluoro-2-oxopropyl)carbamoyl]-4-(phenylmethoxy)pyrrolidinyl}-1-(methylethyl)-2-oxoethyl)carbamoyl]-2-methylbutyl}carbamoyl)-4-[(2s)-2-(acetylamino)-3-carboxypropanoylamino]butanoic acid

Structural Information

Molecular Formula
C39H55F3N6O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NC(CC)C(=O)C(F)(F)F)OCC2=CC=CC=C2)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C39H55F3N6O12/c1-7-21(5)32(47-34(55)26(14-15-29(50)51)45-35(56)27(17-30(52)53)43-22(6)49)37(58)46-31(20(3)4)38(59)48-18-24(60-19-23-12-10-9-11-13-23)16-28(48)36(57)44-25(8-2)33(54)39(40,41)42/h9-13,20-21,24-28,31-32H,7-8,14-19H2,1-6H3,(H,43,49)(H,44,57)(H,45,56)(H,46,58)(H,47,55)(H,50,51)(H,52,53)/t21-,24+,25?,26+,27-,28-,31-,32-/m0/s1
InChIKey
KTFYMCAWNQWJTC-IFQVZHAKSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.383 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.39028 277.7
[M+Na]+ 879.37222 275.6
[M-H]- 855.37572 284.1
[M+NH4]+ 874.41682 280.1
[M+K]+ 895.34616 269.4
[M+H-H2O]+ 839.38026 254.6
[M+HCOO]- 901.38120 280.5
[M+CH3COO]- 915.39685 314.4
[M+Na-2H]- 877.35767 309.6
[M]+ 856.38245 313.6
[M]- 856.38355 313.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.