CID 454920

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

Structural Information

Molecular Formula
C43H60N6O7
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)COC3=CC=CC4=CC=CC=C43)O)C(C)C
InChI
InChI=1S/C43H60N6O7/c1-5-28(4)40(43(55)46-25-31-18-11-12-21-45-31)49-41(53)33(27(2)3)23-36(50)34(22-29-14-7-6-8-15-29)48-42(54)35(24-38(44)51)47-39(52)26-56-37-20-13-17-30-16-9-10-19-32(30)37/h9-13,16-21,27-29,33-36,40,50H,5-8,14-15,22-26H2,1-4H3,(H2,44,51)(H,46,55)(H,47,52)(H,48,54)(H,49,53)/t28?,33-,34-,35?,36-,40-/m0/s1
InChIKey
NTAMIJQPYPELJF-IFVUXJPNSA-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-[(2-naphthalen-1-yloxyacetyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.45233 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.45961 272.0
[M+Na]+ 795.44155 273.9
[M-H]- 771.44505 274.7
[M+NH4]+ 790.48615 275.1
[M+K]+ 811.41549 266.0
[M+H-H2O]+ 755.44959 248.5
[M+HCOO]- 817.45053 275.8
[M+CH3COO]- 831.46618 305.9
[M+Na-2H]- 793.42700 304.3
[M]+ 772.45178 314.7
[M]- 772.45288 314.7
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.