CID 482028

[s-[1r*,2s*(2s*,3r*)]]-[2,2-dimethyl-1-[[[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]propyl]carbamic acid, 2-(phenylmethyl)ethyl ester

Structural Information

Molecular Formula
C41H58N4O8
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)OCCOCC3=CC=CC=C3
InChI
InChI=1S/C41H58N4O8/c1-40(2,3)36(45-38(49)52-23-22-51-28-31-20-14-9-15-21-31)37(48)43-32(24-29-16-10-7-11-17-29)34(46)26-42-27-35(47)33(25-30-18-12-8-13-19-30)44-39(50)53-41(4,5)6/h7-21,32-36,42,46-47H,22-28H2,1-6H3,(H,43,48)(H,44,50)(H,45,49)/t32-,33-,34+,35+,36+/m0/s1
InChIKey
NVEZQOGTTOOMCH-JFKVGHNISA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-3,3-dimethyl-2-(2-phenylmethoxyethoxycarbonylamino)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

734.4255 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.43278 270.4
[M+Na]+ 757.41472 259.4
[M-H]- 733.41822 273.0
[M+NH4]+ 752.45932 243.9
[M+K]+ 773.38866 262.1
[M+H-H2O]+ 717.42276 258.8
[M+HCOO]- 779.42370 232.8
[M+CH3COO]- 793.43935 289.4
[M+Na-2H]- 755.40017 265.9
[M]+ 734.42495 272.0
[M]- 734.42605 272.0
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.