CID 481860

[s-[1r*,2s*(2s*,3r*)]]-n-[2-hydroxy-3-[[2-hydroxy-4-phenyl-3-[[n-[(phenylmethoxy)carbonyl]-l-valyl]amino]butyl]amino]-1-(phenylmethyl)propyl]-n,n[(phenylmethoxy)-carbonyl]-l-asparaginamide

Structural Information

Molecular Formula
C45H56N6O9
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](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C45H56N6O9/c1-30(2)41(51-45(58)60-29-34-21-13-6-14-22-34)43(56)49-36(24-32-17-9-4-10-18-32)39(53)27-47-26-38(52)35(23-31-15-7-3-8-16-31)48-42(55)37(25-40(46)54)50-44(57)59-28-33-19-11-5-12-20-33/h3-22,30,35-39,41,47,52-53H,23-29H2,1-2H3,(H2,46,54)(H,48,55)(H,49,56)(H,50,57)(H,51,58)/t35-,36-,37-,38+,39+,41-/m0/s1
InChIKey
VQLQJQQFARVCDJ-FISNZNMISA-N
Compound name
benzyl N-[(2S)-4-amino-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]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.4109 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.41818 281.1
[M+Na]+ 847.40012 284.1
[M-H]- 823.40362 286.8
[M+NH4]+ 842.44472 285.4
[M+K]+ 863.37406 277.2
[M+H-H2O]+ 807.40816 256.4
[M+HCOO]- 869.40910 285.7
[M+CH3COO]- 883.42475 309.9
[M+Na-2H]- 845.38557 316.6
[M]+ 824.41035 327.6
[M]- 824.41145 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.