CID 3011609

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-4-benzyloxy-2-[[[(1s)-1-phenylethyl]carbamoyl-(2,2,2-trifluoroethyl)amino]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-butoxy]carbonyl-3-hydroxy-3-oxo-propyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C44H58F3N7O13
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)NN(CC(F)(F)F)C(=O)N[C@@H](C)C2=CC=CC=C2)OCC3=CC=CC=C3)OC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C44H58F3N7O13/c1-7-25(4)37(67-42(64)32(20-35(58)59)50-38(60)31(19-34(56)57)49-27(6)55)40(62)51-36(24(2)3)41(63)53-21-30(66-22-28-14-10-8-11-15-28)18-33(53)39(61)52-54(23-44(45,46)47)43(65)48-26(5)29-16-12-9-13-17-29/h8-17,24-26,30-33,36-37H,7,18-23H2,1-6H3,(H,48,65)(H,49,55)(H,50,60)(H,51,62)(H,52,61)(H,56,57)(H,58,59)/t25-,26+,30-,31+,32-,33-,36+,37+/m1/s1
InChIKey
MJLVGXUUXUKKMF-LXJHAPIMSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[(2S,3R)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2R,4R)-2-[[[(1S)-1-phenylethyl]carbamoyl-(2,2,2-trifluoroethyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

949.4045 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.41178 296.0
[M+Na]+ 972.39372 294.0
[M-H]- 948.39722 304.0
[M+NH4]+ 967.43832 298.8
[M+K]+ 988.36766 287.5
[M+H-H2O]+ 932.40176 271.0
[M+HCOO]- 994.40270 298.7
[M+CH3COO]- 1008.4184 300.7
[M+Na-2H]- 970.37917 329.9
[M]+ 949.40395 336.0
[M]- 949.40505 336.0
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.