CID 481819

[1r*,2s*(2s*,3r*)]-[2-hydroxy-3-[[2-hydroxy-4-phenyl-3-[[[(phenylmethyl)amino]-carbonyl]amino]butyl]amino]-q-(phenylmethyl)propyl]carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C33H44N4O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)NCC3=CC=CC=C3)O)O
InChI
InChI=1S/C33H44N4O5/c1-33(2,3)42-32(41)37-28(20-25-15-9-5-10-16-25)30(39)23-34-22-29(38)27(19-24-13-7-4-8-14-24)36-31(40)35-21-26-17-11-6-12-18-26/h4-18,27-30,34,38-39H,19-23H2,1-3H3,(H,37,41)(H2,35,36,40)/t27-,28-,29+,30+/m0/s1
InChIKey
ASVUAUZANUCHME-VZNYXHRGSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.3312 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.33848 237.8
[M+Na]+ 599.32042 231.1
[M-H]- 575.32392 241.6
[M+NH4]+ 594.36502 236.8
[M+K]+ 615.29436 229.6
[M+H-H2O]+ 559.32846 226.3
[M+HCOO]- 621.32940 251.8
[M+CH3COO]- 635.34505 261.3
[M+Na-2H]- 597.30587 235.5
[M]+ 576.33065 235.3
[M]- 576.33175 235.3
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.