CID 481835

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

Structural Information

Molecular Formula
C38H54N6O6
SMILES
CC(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)N(C)CC3=CC=CC=N3
InChI
InChI=1S/C38H54N6O6/c1-26(2)34(43-36(48)44(6)25-29-19-13-14-20-40-29)35(47)41-30(21-27-15-9-7-10-16-27)32(45)23-39-24-33(46)31(22-28-17-11-8-12-18-28)42-37(49)50-38(3,4)5/h7-20,26,30-34,39,45-46H,21-25H2,1-6H3,(H,41,47)(H,42,49)(H,43,48)/t30-,31-,32+,33+,34-/m0/s1
InChIKey
HZYXMLPOBFTCSY-WQKZBMBISA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.41046 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.41774 261.2
[M+Na]+ 713.39968 250.8
[M-H]- 689.40318 264.7
[M+NH4]+ 708.44428 254.4
[M+K]+ 729.37362 253.6
[M+H-H2O]+ 673.40772 249.2
[M+HCOO]- 735.40866 271.6
[M+CH3COO]- 749.42431 288.7
[M+Na-2H]- 711.38513 255.5
[M]+ 690.40991 260.5
[M]- 690.41101 260.5
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.