CID 5482388

(2s)-n-(4-{(2s)-2-[(2s)-2-(3-pyridylcarbonylamino)propanoylamino]-3-methylbutanoylamino}(1s,4s)-2,3-dihydroxy-5-phenyl-1-benzylpentyl)-2-[(2s)-2-(3-pyridylcarbonylamino)propanoylamino]-3-methylbutanamide

Structural Information

Molecular Formula
C46H58N8O8
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(C([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)C3=CN=CC=C3)O)O)NC(=O)C4=CN=CC=C4
InChI
InChI=1S/C46H58N8O8/c1-27(2)37(53-41(57)29(5)49-43(59)33-19-13-21-47-25-33)45(61)51-35(23-31-15-9-7-10-16-31)39(55)40(56)36(24-32-17-11-8-12-18-32)52-46(62)38(28(3)4)54-42(58)30(6)50-44(60)34-20-14-22-48-26-34/h7-22,25-30,35-40,55-56H,23-24H2,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,53,57)(H,54,58)/t29-,30-,35-,36-,37-,38-,39?,40?/m0/s1
InChIKey
PKKATQKYECKTJZ-MEXMFSPSSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[[(2S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(pyridine-3-carbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

850.43774 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.44502 282.9
[M+Na]+ 873.42696 284.6
[M-H]- 849.43046 288.6
[M+NH4]+ 868.47156 286.8
[M+K]+ 889.40090 274.3
[M+H-H2O]+ 833.43500 256.6
[M+HCOO]- 895.43594 286.9
[M+CH3COO]- 909.45159 289.2
[M+Na-2H]- 871.41241 316.6
[M]+ 850.43719 335.0
[M]- 850.43829 335.0
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.