CID 500616

(4r)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s,2s)-1-[[(1s)-1-[(2s,4r)-4-benzyloxy-2-[[[(1s)-1-phenylethyl]carbamoyl-(2,2,2-trifluoroethyl)amino]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-butyl]-hydroxy-amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C45H61F3N8O13
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)N(C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)O
InChI
InChI=1S/C45H61F3N8O13/c1-7-26(4)38(56(68)42(65)32(18-19-35(58)59)51-39(62)33(21-36(60)61)50-28(6)57)41(64)52-37(25(2)3)43(66)54-22-31(69-23-29-14-10-8-11-15-29)20-34(54)40(63)53-55(24-45(46,47)48)44(67)49-27(5)30-16-12-9-13-17-30/h8-17,25-27,31-34,37-38,68H,7,18-24H2,1-6H3,(H,49,67)(H,50,57)(H,51,62)(H,52,64)(H,53,63)(H,58,59)(H,60,61)/t26-,27-,31+,32+,33-,34-,37-,38-/m0/s1
InChIKey
PIBPNWVGDAWOFJ-OKIAJNCWSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[hydroxy-[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[[(1S)-1-phenylethyl]carbamoyl-(2,2,2-trifluoroethyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-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

978.431 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.43828 303.7
[M+Na]+ 1001.4202 300.8
[M-H]- 977.42372 312.1
[M+NH4]+ 996.46482 306.4
[M+K]+ 1017.3942 295.3
[M+H-H2O]+ 961.42826 278.2
[M+HCOO]- 1023.4292 306.0
[M+CH3COO]- 1037.4449 307.8
[M+Na-2H]- 999.40567 339.6
[M]+ 978.43045 344.4
[M]- 978.43155 344.4
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.