CID 5479445

Cyclohexanehexamide, .delta.-[[(-quinolinylcarbonyl)asparaginyl]amino]-.gamma.-hydroxy-.alpha.-(1-methylethyl)-n-[2-methyl-1-[[(2-pyridinylmethyl)amino]carbonyl]butyl]

Structural Information

Molecular Formula
C41H57N7O6
SMILES
CCC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC2CCCCC2)NC(=O)C(CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O)C(C)C
InChI
InChI=1S/C41H57N7O6/c1-5-26(4)37(41(54)44-24-29-16-11-12-20-43-29)48-38(51)30(25(2)3)22-35(49)33(21-27-13-7-6-8-14-27)46-40(53)34(23-36(42)50)47-39(52)32-19-18-28-15-9-10-17-31(28)45-32/h9-12,15-20,25-27,30,33-35,37,49H,5-8,13-14,21-24H2,1-4H3,(H2,42,50)(H,44,54)(H,46,53)(H,47,52)(H,48,51)/t26?,30-,33-,34?,35-,37-/m0/s1
InChIKey
ACLGFPBLVWSDHZ-ICXWYSROSA-N
Compound name
N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.437 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.44428 265.0
[M+Na]+ 766.42622 266.8
[M-H]- 742.42972 266.1
[M+NH4]+ 761.47082 267.7
[M+K]+ 782.40016 258.1
[M+H-H2O]+ 726.43426 241.2
[M+HCOO]- 788.43520 268.4
[M+CH3COO]- 802.45085 301.0
[M+Na-2H]- 764.41167 294.9
[M]+ 743.43645 307.7
[M]- 743.43755 307.7
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.