CID 481811

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

Structural Information

Molecular Formula
C46H59N5O8
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)OCC3=CC=CC=C3)O)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C46H59N5O8/c1-31(2)41(50-45(56)58-29-35-21-13-7-14-22-35)43(54)48-37(25-33-17-9-5-10-18-33)39(52)27-47-28-40(53)38(26-34-19-11-6-12-20-34)49-44(55)42(32(3)4)51-46(57)59-30-36-23-15-8-16-24-36/h5-24,31-32,37-42,47,52-53H,25-30H2,1-4H3,(H,48,54)(H,49,55)(H,50,56)(H,51,57)/t37-,38-,39+,40+,41-,42-/m0/s1
InChIKey
ORCBNFGWKSHEHV-MRKFQJFNSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)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

809.43634 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.44362 279.8
[M+Na]+ 832.42556 284.2
[M-H]- 808.42906 286.0
[M+NH4]+ 827.47016 284.6
[M+K]+ 848.39950 275.2
[M+H-H2O]+ 792.43360 255.4
[M+HCOO]- 854.43454 285.0
[M+CH3COO]- 868.45019 305.9
[M+Na-2H]- 830.41101 314.3
[M]+ 809.43579 327.6
[M]- 809.43689 327.6
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.