CID 500582

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

Structural Information

Molecular Formula
C47H67N7O12
SMILES
CCCC(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)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC3=CC=CC=C3
InChI
InChI=1S/C47H67N7O12/c1-8-16-34(42(60)48-29(6)32-19-14-11-15-20-32)51-45(63)37-23-33(66-26-31-17-12-10-13-18-31)25-54(37)47(65)40(27(3)4)52-46(64)41(28(5)9-2)53-43(61)35(21-22-38(56)57)50-44(62)36(24-39(58)59)49-30(7)55/h10-15,17-20,27-29,33-37,40-41H,8-9,16,21-26H2,1-7H3,(H,48,60)(H,49,55)(H,50,62)(H,51,63)(H,52,64)(H,53,61)(H,56,57)(H,58,59)/t28-,29-,33+,34?,35+,36-,37-,40-,41-/m0/s1
InChIKey
ACTQAGVJCRVEQV-WXWLVIGQSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]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

921.48474 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.49202 297.9
[M+Na]+ 944.47396 295.7
[M-H]- 920.47746 305.4
[M+NH4]+ 939.51856 300.7
[M+K]+ 960.44790 290.5
[M+H-H2O]+ 904.48200 272.9
[M+HCOO]- 966.48294 300.5
[M+CH3COO]- 980.49859 302.5
[M+Na-2H]- 942.45941 332.1
[M]+ 921.48419 339.5
[M]- 921.48529 339.5
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.