CID 500596

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

Structural Information

Molecular Formula
C40H60N8O15
SMILES
CCCN(C(=O)NCC(=O)O)NC(=O)[C@@H]1C[C@H](CN1C(=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)OCC2=CC=CC=C2
InChI
InChI=1S/C40H60N8O15/c1-7-16-47(40(61)41-19-32(54)55)45-36(57)29-17-26(63-21-25-12-10-9-11-13-25)20-46(29)39(60)33(22(3)4)44-37(58)34(23(5)8-2)48(62)38(59)27(14-15-30(50)51)43-35(56)28(18-31(52)53)42-24(6)49/h9-13,22-23,26-29,33-34,62H,7-8,14-21H2,1-6H3,(H,41,61)(H,42,49)(H,43,56)(H,44,58)(H,45,57)(H,50,51)(H,52,53)(H,54,55)/t23-,26+,27+,28-,29-,33-,34-/m0/s1
InChIKey
KYAOVYDHFLQSES-YFXMERCQSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[carboxymethylcarbamoyl(propyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-hydroxyamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

892.4178 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.42508 288.7
[M+Na]+ 915.40702 282.5
[M-H]- 891.41052 295.2
[M+NH4]+ 910.45162 289.9
[M+K]+ 931.38096 280.1
[M+H-H2O]+ 875.41506 264.8
[M+HCOO]- 937.41600 289.8
[M+CH3COO]- 951.43165 292.0
[M+Na-2H]- 913.39247 323.6
[M]+ 892.41725 321.9
[M]- 892.41835 321.9
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.