CID 500610

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

Structural Information

Molecular Formula
C44H62N8O13
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(C)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/C44H62N8O13/c1-8-26(4)38(52(64)42(61)32(19-20-35(54)55)47-39(58)33(22-36(56)57)46-28(6)53)41(60)48-37(25(2)3)43(62)51-23-31(65-24-29-15-11-9-12-16-29)21-34(51)40(59)49-50(7)44(63)45-27(5)30-17-13-10-14-18-30/h9-18,25-27,31-34,37-38,64H,8,19-24H2,1-7H3,(H,45,63)(H,46,53)(H,47,58)(H,48,60)(H,49,59)(H,54,55)(H,56,57)/t26-,27-,31+,32+,33-,34-,37-,38-/m0/s1
InChIKey
CRFZJFKRRSRULV-OKIAJNCWSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[hydroxy-[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[methyl-[[(1S)-1-phenylethyl]carbamoyl]amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-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

910.44366 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.45094 297.4
[M+Na]+ 933.43288 294.0
[M-H]- 909.43638 305.3
[M+NH4]+ 928.47748 300.0
[M+K]+ 949.40682 289.8
[M+H-H2O]+ 893.44092 272.3
[M+HCOO]- 955.44186 299.7
[M+CH3COO]- 969.45751 301.6
[M+Na-2H]- 931.41833 332.9
[M]+ 910.44311 339.0
[M]- 910.44421 339.0
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.