CID 481800

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

Structural Information

Molecular Formula
C40H49N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=C(C=C2)OCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)O)O
InChI
InChI=1S/C40H49N3O7/c1-40(2,3)50-39(47)43-35(23-29-13-7-4-8-14-29)37(45)26-41-25-36(44)34(42-38(46)49-28-32-17-11-6-12-18-32)24-30-19-21-33(22-20-30)48-27-31-15-9-5-10-16-31/h4-22,34-37,41,44-45H,23-28H2,1-3H3,(H,42,46)(H,43,47)/t34-,35-,36+,37+/m0/s1
InChIKey
UWTZSKOOMKXCGD-DNMDQSTESA-N
Compound name
benzyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.35706 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.36434 260.3
[M+Na]+ 706.34628 252.2
[M-H]- 682.34978 266.4
[M+NH4]+ 701.39088 254.3
[M+K]+ 722.32022 251.5
[M+H-H2O]+ 666.35432 247.0
[M+HCOO]- 728.35526 271.9
[M+CH3COO]- 742.37091 276.9
[M+Na-2H]- 704.33173 256.9
[M]+ 683.35651 260.8
[M]- 683.35761 260.8
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.