CID 466216

N-[(1s,2r,3r,4s)-1-benzyl-2,3-dihydroxy-4-[[3-methyl-2-[[methyl(thiazol-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-[[methyl(thiazol-2-ylmethyl)carbamoyl]amino]butanamide

Structural Information

Molecular Formula
C40H54N8O6S2
SMILES
CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)N(C)CC3=NC=CS3)O)O)NC(=O)N(C)CC4=NC=CS4
InChI
InChI=1S/C40H54N8O6S2/c1-25(2)33(45-39(53)47(5)23-31-41-17-19-55-31)37(51)43-29(21-27-13-9-7-10-14-27)35(49)36(50)30(22-28-15-11-8-12-16-28)44-38(52)34(26(3)4)46-40(54)48(6)24-32-42-18-20-56-32/h7-20,25-26,29-30,33-36,49-50H,21-24H2,1-6H3,(H,43,51)(H,44,52)(H,45,53)(H,46,54)/t29-,30-,33?,34?,35+,36+/m0/s1
InChIKey
ZKAHZOFVRUTLSI-RVRHXWHASA-N
Compound name
N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[methyl(1,3-thiazol-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(1,3-thiazol-2-ylmethyl)carbamoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

806.3608 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.36808 277.2
[M+Na]+ 829.35002 285.4
[M-H]- 805.35352 285.2
[M+NH4]+ 824.39462 284.4
[M+K]+ 845.32396 279.5
[M+H-H2O]+ 789.35806 255.4
[M+HCOO]- 851.35900 284.4
[M+CH3COO]- 865.37465 303.1
[M+Na-2H]- 827.33547 304.0
[M]+ 806.36025 338.7
[M]- 806.36135 338.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.