CID 481993

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

Structural Information

Molecular Formula
C41H54N6O7
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)OCC3=NC4=CC=CC=C4N=C3
InChI
InChI=1S/C41H54N6O7/c1-40(2,3)36(47-38(51)53-26-29-23-43-30-19-13-14-20-31(30)44-29)37(50)45-32(21-27-15-9-7-10-16-27)34(48)24-42-25-35(49)33(22-28-17-11-8-12-18-28)46-39(52)54-41(4,5)6/h7-20,23,32-36,42,48-49H,21-22,24-26H2,1-6H3,(H,45,50)(H,46,52)(H,47,51)/t32-,33-,34+,35+,36+/m0/s1
InChIKey
VBVSLYQAKNTKBE-JFKVGHNISA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-3,3-dimethyl-2-(quinoxalin-2-ylmethoxycarbonylamino)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

742.4054 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.41268 264.3
[M+Na]+ 765.39462 254.8
[M-H]- 741.39812 266.2
[M+NH4]+ 760.43922 254.6
[M+K]+ 781.36856 256.6
[M+H-H2O]+ 725.40266 252.5
[M+HCOO]- 787.40360 269.7
[M+CH3COO]- 801.41925 291.7
[M+Na-2H]- 763.38007 280.3
[M]+ 742.40485 292.7
[M]- 742.40595 292.7
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.