CID 482022

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

Structural Information

Molecular Formula
C34H53N5O6
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)N(C)C(=O)NC
InChI
InChI=1S/C34H53N5O6/c1-33(2,3)29(39(8)31(43)35-7)30(42)37-25(19-23-15-11-9-12-16-23)27(40)21-36-22-28(41)26(20-24-17-13-10-14-18-24)38-32(44)45-34(4,5)6/h9-18,25-29,36,40-41H,19-22H2,1-8H3,(H,35,43)(H,37,42)(H,38,44)/t25-,26-,27+,28+,29+/m0/s1
InChIKey
WFJGAGICDMTJDN-MUPNWXRXSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-3,3-dimethyl-2-[methyl(methylcarbamoyl)amino]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

627.3996 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.40688 251.0
[M+Na]+ 650.38882 242.6
[M-H]- 626.39232 240.2
[M+NH4]+ 645.43342 236.4
[M+K]+ 666.36276 246.0
[M+H-H2O]+ 610.39686 241.2
[M+HCOO]- 672.39780 218.7
[M+CH3COO]- 686.41345 278.1
[M+Na-2H]- 648.37427 245.4
[M]+ 627.39905 251.0
[M]- 627.40015 251.0
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.