CID 481834

(2s)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[[(2r,3s)-2-hydroxy-3-[[(2s)-3-methyl-2-[[methyl(2-pyridylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenyl-butyl]amino]propyl]-3-methyl-2-[[methyl(2-pyridylmethyl)carbamoyl]amino]butanamide

Structural Information

Molecular Formula
C46H63N9O6
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)[C@H](C(C)C)NC(=O)N(C)CC3=CC=CC=N3)O)O)NC(=O)N(C)CC4=CC=CC=N4
InChI
InChI=1S/C46H63N9O6/c1-31(2)41(52-45(60)54(5)29-35-21-13-15-23-48-35)43(58)50-37(25-33-17-9-7-10-18-33)39(56)27-47-28-40(57)38(26-34-19-11-8-12-20-34)51-44(59)42(32(3)4)53-46(61)55(6)30-36-22-14-16-24-49-36/h7-24,31-32,37-42,47,56-57H,25-30H2,1-6H3,(H,50,58)(H,51,59)(H,52,60)(H,53,61)/t37-,38-,39+,40+,41-,42-/m0/s1
InChIKey
CZNUEJXXQSVWMH-MRKFQJFNSA-N
Compound name
(2S)-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]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

837.4901 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.49738 286.8
[M+Na]+ 860.47932 289.7
[M-H]- 836.48282 291.0
[M+NH4]+ 855.52392 290.8
[M+K]+ 876.45326 279.7
[M+H-H2O]+ 820.48736 261.2
[M+HCOO]- 882.48830 290.8
[M+CH3COO]- 896.50395 320.2
[M+Na-2H]- 858.46477 321.0
[M]+ 837.48955 339.5
[M]- 837.49065 339.5
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.