CID 481956

[1r*,2s*(2s*,3r*)]-n-[3-[[3-[[(1,1-dimethylethoxy)caronyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-n,n-[(methylamino)carbonyl]-2-methyl-l-valinamide

Structural Information

Molecular Formula
C33H51N5O6
SMILES
CC(C)(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)OC(C)(C)C)O)O)NC(=O)NC
InChI
InChI=1S/C33H51N5O6/c1-32(2,3)28(38-30(42)34-7)29(41)36-24(18-22-14-10-8-11-15-22)26(39)20-35-21-27(40)25(19-23-16-12-9-13-17-23)37-31(43)44-33(4,5)6/h8-17,24-28,35,39-40H,18-21H2,1-7H3,(H,36,41)(H,37,43)(H2,34,38,42)/t24-,25-,26+,27+,28+/m0/s1
InChIKey
SQIDZRJZKMPGIF-UZSVIBPSSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]amino]-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

613.3839 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.39118 246.7
[M+Na]+ 636.37312 238.4
[M-H]- 612.37662 247.5
[M+NH4]+ 631.41772 229.4
[M+K]+ 652.34706 240.5
[M+H-H2O]+ 596.38116 236.9
[M+HCOO]- 658.38210 216.4
[M+CH3COO]- 672.39775 272.8
[M+Na-2H]- 634.35857 242.1
[M]+ 613.38335 244.9
[M]- 613.38445 244.9
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.