CID 500576

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

Structural Information

Molecular Formula
C41H59F3N6O12
SMILES
CCCC(C(=O)CC(F)(F)F)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC2=CC=CC=C2
InChI
InChI=1S/C41H59F3N6O12/c1-7-12-27(31(52)19-41(42,43)44)46-38(59)30-17-26(62-21-25-13-10-9-11-14-25)20-50(30)40(61)34(22(3)4)48-39(60)35(23(5)8-2)49-36(57)28(15-16-32(53)54)47-37(58)29(18-33(55)56)45-24(6)51/h9-11,13-14,22-23,26-30,34-35H,7-8,12,15-21H2,1-6H3,(H,45,51)(H,46,59)(H,47,58)(H,48,60)(H,49,57)(H,53,54)(H,55,56)/t23-,26+,27?,28+,29-,30-,34-,35-/m0/s1
InChIKey
UTZVUEABEXDBIJ-SGQMXKGGSA-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-3-oxoheptan-4-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

884.4143 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.42158 283.0
[M+Na]+ 907.40352 281.0
[M-H]- 883.40702 289.5
[M+NH4]+ 902.44812 285.4
[M+K]+ 923.37746 274.4
[M+H-H2O]+ 867.41156 259.8
[M+HCOO]- 929.41250 285.7
[M+CH3COO]- 943.42815 319.1
[M+Na-2H]- 905.38897 315.1
[M]+ 884.41375 318.9
[M]- 884.41485 318.9
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.