CID 481808

[s-(1r*,2s*)]-n,n-[iminobis[2-hydroxy-1-(phenylmethyl)-3,1-propanediyl]]bis[n,n-[(1,1-dimethylethoxy)carbonyl]-l-valinamide]

Structural Information

Molecular Formula
C40H63N5O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C40H63N5O8/c1-25(2)33(44-37(50)52-39(5,6)7)35(48)42-29(21-27-17-13-11-14-18-27)31(46)23-41-24-32(47)30(22-28-19-15-12-16-20-28)43-36(49)34(26(3)4)45-38(51)53-40(8,9)10/h11-20,25-26,29-34,41,46-47H,21-24H2,1-10H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51)/t29-,30-,31+,32+,33-,34-/m0/s1
InChIKey
FSPKCTXXPZNQRP-XQBMAHTHSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

741.46765 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.47493 258.7
[M+Na]+ 764.45687 261.9
[M-H]- 740.46037 253.8
[M+NH4]+ 759.50147 251.0
[M+K]+ 780.43081 252.2
[M+H-H2O]+ 724.46491 236.6
[M+HCOO]- 786.46585 219.6
[M+CH3COO]- 800.48150 297.2
[M+Na-2H]- 762.44232 294.6
[M]+ 741.46710 299.7
[M]- 741.46820 299.7
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.