CID 481941

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

Structural Information

Molecular Formula
C33H50N4O7
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)OC
InChI
InChI=1S/C33H50N4O7/c1-32(2,3)28(37-30(41)43-7)29(40)35-24(18-22-14-10-8-11-15-22)26(38)20-34-21-27(39)25(19-23-16-12-9-13-17-23)36-31(42)44-33(4,5)6/h8-17,24-28,34,38-39H,18-21H2,1-7H3,(H,35,40)(H,36,42)(H,37,41)/t24-,25-,26+,27+,28+/m0/s1
InChIKey
PWBJKOUMOJCPCI-UZSVIBPSSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.3679 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.37518 246.7
[M+Na]+ 637.35712 239.0
[M-H]- 613.36062 247.5
[M+NH4]+ 632.40172 229.8
[M+K]+ 653.33106 241.4
[M+H-H2O]+ 597.36516 237.1
[M+HCOO]- 659.36610 217.0
[M+CH3COO]- 673.38175 269.5
[M+Na-2H]- 635.34257 241.7
[M]+ 614.36735 247.1
[M]- 614.36845 247.1
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.