CID 465222

[1-((s)-1-benzyl-2-{2-[(s)-2-(2-benzyloxycarbonylamino-3-methyl-butanoylamino)-3-phenyl-propyl]-5-oxo-pyrrolidin-2-yl}-ethylcarbamoyl)-2-methyl-propyl]-carbamic acid benzyl ester

Structural Information

Molecular Formula
C48H59N5O7
SMILES
CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)CC2(CCC(=O)N2)C[C@H](CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)OCC4=CC=CC=C4)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C48H59N5O7/c1-33(2)42(51-46(57)59-31-37-21-13-7-14-22-37)44(55)49-39(27-35-17-9-5-10-18-35)29-48(26-25-41(54)53-48)30-40(28-36-19-11-6-12-20-36)50-45(56)43(34(3)4)52-47(58)60-32-38-23-15-8-16-24-38/h5-24,33-34,39-40,42-43H,25-32H2,1-4H3,(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,53,54)/t39-,40-,42?,43?,48?/m0/s1
InChIKey
CEEXLGIQNWRQLT-DNMRTFGLSA-N
Compound name
benzyl N-[3-methyl-1-[[(2S)-1-[2-[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropyl]-5-oxopyrrolidin-2-yl]-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

817.44147 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.44875 282.3
[M+Na]+ 840.43069 269.3
[M-H]- 816.43419 290.2
[M+NH4]+ 835.47529 272.6
[M+K]+ 856.40463 270.8
[M+H-H2O]+ 800.43873 269.7
[M+HCOO]- 862.43967 290.1
[M+CH3COO]- 876.45532 303.6
[M+Na-2H]- 838.41614 300.4
[M]+ 817.44092 279.4
[M]- 817.44202 279.4
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.