CID 6474667

N-[(1s,2r,3r,4s)-1-benzyl-2,3-dihydroxy-4-[[3-methyl-2-[[(e)-3-(3-pyridyl)prop-2-enoyl]amino]butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-[[(e)-3-(3-pyridyl)prop-2-enoyl]amino]butanamide

Structural Information

Molecular Formula
C44H52N6O6
SMILES
CC(C(NC(=O)/C=C/C1=CN=CC=C1)C(=O)N[C@H]([C@@H](O)[C@H](O)[C@@H](NC(=O)C(NC(=O)/C=C/C2=CN=CC=C2)C(C)C)CC3=CC=CC=C3)CC4=CC=CC=C4)C
InChI
InChI=1S/C44H52N6O6/c1-29(2)39(49-37(51)21-19-33-17-11-23-45-27-33)43(55)47-35(25-31-13-7-5-8-14-31)41(53)42(54)36(26-32-15-9-6-10-16-32)48-44(56)40(30(3)4)50-38(52)22-20-34-18-12-24-46-28-34/h5-24,27-30,35-36,39-42,53-54H,25-26H2,1-4H3,(H,47,55)(H,48,56)(H,49,51)(H,50,52)/b21-19+,22-20+/t35-,36-,39?,40?,41+,42+/m0/s1
InChIKey
KMFNOIIFONQFKQ-OGXFASLJSA-N
Compound name
N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

760.39484 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.40212 269.9
[M+Na]+ 783.38406 257.9
[M-H]- 759.38756 273.2
[M+NH4]+ 778.42866 257.4
[M+K]+ 799.35800 257.7
[M+H-H2O]+ 743.39210 257.0
[M+HCOO]- 805.39304 275.9
[M+CH3COO]- 819.40869 295.6
[M+Na-2H]- 781.36951 291.8
[M]+ 760.39429 265.5
[M]- 760.39539 265.5
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.