CID 500622

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

Structural Information

Molecular Formula
C45H62N8O13
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=C)C(=O)NCC2=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/C45H62N8O13/c1-7-21-52(45(64)46-24-30-15-11-9-12-16-30)50-41(60)35-22-32(66-26-31-17-13-10-14-18-31)25-51(35)44(63)38(27(3)4)49-42(61)39(28(5)8-2)53(65)43(62)33(19-20-36(55)56)48-40(59)34(23-37(57)58)47-29(6)54/h7,9-18,27-28,32-35,38-39,65H,1,8,19-26H2,2-6H3,(H,46,64)(H,47,54)(H,48,59)(H,49,61)(H,50,60)(H,55,56)(H,57,58)/t28-,32+,33+,34-,35-,38-,39-/m0/s1
InChIKey
OLZDCBVMJVLXFY-YEFARLPMSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[benzylcarbamoyl(prop-2-enyl)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

922.44366 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.45094 297.7
[M+Na]+ 945.43288 294.3
[M-H]- 921.43638 304.9
[M+NH4]+ 940.47748 300.0
[M+K]+ 961.40682 290.3
[M+H-H2O]+ 905.44092 272.6
[M+HCOO]- 967.44186 299.8
[M+CH3COO]- 981.45751 301.7
[M+Na-2H]- 943.41833 332.6
[M]+ 922.44311 337.6
[M]- 922.44421 337.6
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.