CID 500593

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

Structural Information

Molecular Formula
C46H66N8O13
SMILES
CCCN(C(=O)N[C@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)O)OCC3=CC=CC=C3
InChI
InChI=1S/C46H66N8O13/c1-8-22-53(46(65)47-29(6)32-18-14-11-15-19-32)51-42(61)36-23-33(67-26-31-16-12-10-13-17-31)25-52(36)45(64)39(27(3)4)50-43(62)40(28(5)9-2)54(66)44(63)34(20-21-37(56)57)49-41(60)35(24-38(58)59)48-30(7)55/h10-19,27-29,33-36,39-40,66H,8-9,20-26H2,1-7H3,(H,47,65)(H,48,55)(H,49,60)(H,50,62)(H,51,61)(H,56,57)(H,58,59)/t28-,29+,33+,34+,35-,36-,39-,40-/m0/s1
InChIKey
FRBFHMZMAWYMRA-AFDONQEESA-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-[[[(1R)-1-phenylethyl]carbamoyl-propylamino]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

938.4749 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.48218 302.6
[M+Na]+ 961.46412 299.2
[M-H]- 937.46762 310.5
[M+NH4]+ 956.50872 305.1
[M+K]+ 977.43806 294.8
[M+H-H2O]+ 921.47216 277.3
[M+HCOO]- 983.47310 304.7
[M+CH3COO]- 997.48875 306.6
[M+Na-2H]- 959.44957 338.3
[M]+ 938.47435 344.0
[M]- 938.47545 344.0
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.