CID 472308

(3s)-4-[[(1s)-1-benzyl-2-methoxy-2-oxo-ethyl]-hydroxy-amino]-3-[[(2s)-2-[[(3s)-3-(tert-butoxycarbonylamino)-2-oxo-4-phenyl-butyl]amino]-3-phenyl-propanoyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C38H46N4O10
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)CN[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)N([C@@H](CC3=CC=CC=C3)C(=O)OC)O
InChI
InChI=1S/C38H46N4O10/c1-38(2,3)52-37(49)41-28(20-25-14-8-5-9-15-25)32(43)24-39-29(21-26-16-10-6-11-17-26)34(46)40-30(23-33(44)45)35(47)42(50)31(36(48)51-4)22-27-18-12-7-13-19-27/h5-19,28-31,39,50H,20-24H2,1-4H3,(H,40,46)(H,41,49)(H,44,45)/t28-,29-,30-,31-/m0/s1
InChIKey
VYMOUGFSHLTZNM-ORYMTKCHSA-N
Compound name
(3S)-4-[hydroxy-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.3214 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.32868 255.3
[M+Na]+ 741.31062 258.8
[M-H]- 717.31412 260.7
[M+NH4]+ 736.35522 246.6
[M+K]+ 757.28456 248.5
[M+H-H2O]+ 701.31866 249.7
[M+HCOO]- 763.31960 225.0
[M+CH3COO]- 777.33525 288.5
[M+Na-2H]- 739.29607 286.9
[M]+ 718.32085 295.1
[M]- 718.32195 295.1
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.