CID 491544

(1-pentyl-4-bicyclo[2.2.2]octanyl) n-[(1s)-2-[[(1s)-1-[[(1s)-1-[2-[[2-[[(1s)-2-amino-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-acetyl]butyl]carbamoyl]-3-methyl-butyl]amino]-1-cyclohexyl-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C44H68N6O8
SMILES
CCCCCC12CCC(CC1)(CC2)OC(=O)N[C@@H](C3CCCCC3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NCC(=O)N[C@@H](C4=CC=CC=C4)C(=O)N
InChI
InChI=1S/C44H68N6O8/c1-5-7-14-20-43-21-24-44(25-22-43,26-23-43)58-42(57)50-36(31-18-12-9-13-19-31)40(55)48-33(27-29(3)4)39(54)47-32(15-6-2)37(52)41(56)46-28-34(51)49-35(38(45)53)30-16-10-8-11-17-30/h8,10-11,16-17,29,31-33,35-36H,5-7,9,12-15,18-28H2,1-4H3,(H2,45,53)(H,46,56)(H,47,54)(H,48,55)(H,49,51)(H,50,57)/t32-,33-,35-,36-,43?,44?/m0/s1
InChIKey
AZHOTNKKAOYHTA-HQCBGRTQSA-N
Compound name
(4-pentyl-1-bicyclo[2.2.2]octanyl) N-[(1S)-2-[[(2S)-1-[[(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.5099 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.51718 257.9
[M+Na]+ 831.49912 255.7
[M-H]- 807.50262 259.0
[M+NH4]+ 826.54372 259.6
[M+K]+ 847.47306 252.4
[M+H-H2O]+ 791.50716 238.1
[M+HCOO]- 853.50810 260.7
[M+CH3COO]- 867.52375 314.3
[M+Na-2H]- 829.48457 292.5
[M]+ 808.50935 293.1
[M]- 808.51045 293.1
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.