CID 5278496

(2r)-2-[[(3s)-3-acetamido-4-oxo-butanoyl]amino]-4-[[(1s)-1-benzhydryl-2-[[(1s)-1-[[(1s)-1-cyclohexyl-2-[[(1s)-1-(2,2-difluoroethyl)-3-hydroxy-2,3-dioxo-propyl]amino]-2-oxo-ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]carbamoyl]pentanedioic acid

Structural Information

Molecular Formula
C45H54F2N6O16
SMILES
CC(=O)N[C@@H](CC(=O)N[C@H](CC(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](C3CCCCC3)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)C(=O)O)C(=O)O)C=O
InChI
InChI=1S/C45H54F2N6O16/c1-23(55)48-27(22-54)19-33(56)49-31(44(66)67)20-28(43(64)65)39(60)53-37(35(24-11-5-2-6-12-24)25-13-7-3-8-14-25)42(63)50-29(17-18-34(57)58)40(61)52-36(26-15-9-4-10-16-26)41(62)51-30(21-32(46)47)38(59)45(68)69/h2-3,5-8,11-14,22,26-32,35-37H,4,9-10,15-21H2,1H3,(H,48,55)(H,49,56)(H,50,63)(H,51,62)(H,52,61)(H,53,60)(H,57,58)(H,64,65)(H,66,67)(H,68,69)/t27-,28?,29-,30-,31+,36-,37-/m0/s1
InChIKey
MTAHAKAKHAMQKN-JIQQFDSRSA-N
Compound name
(2R)-2-[[(3S)-3-acetamido-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-2-[[(2S)-1-carboxy-4,4-difluoro-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

972.35645 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.36373 298.3
[M+Na]+ 995.34567 292.0
[M-H]- 971.34917 307.3
[M+NH4]+ 990.39027 299.9
[M+K]+ 1011.3196 286.8
[M+H-H2O]+ 955.35371 271.9
[M+HCOO]- 1017.3547 299.7
[M+CH3COO]- 1031.3703 301.7
[M+Na-2H]- 993.33112 337.1
[M]+ 972.35590 334.8
[M]- 972.35700 334.8
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.