CID 493931

(1r,2r)-2-[[(1s)-2-[(2s)-2-[[(1s)-1-carbamoyl-3-methyl-butyl]carbamoyl]-1-piperidyl]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C29H48N4O6
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H]3CCCC[C@H]3C(=O)O
InChI
InChI=1S/C29H48N4O6/c1-18(2)16-22(25(30)34)31-27(36)24-14-8-9-15-33(24)28(37)23(17-19-10-4-3-5-11-19)32-26(35)20-12-6-7-13-21(20)29(38)39/h18-24H,3-17H2,1-2H3,(H2,30,34)(H,31,36)(H,32,35)(H,38,39)/t20-,21-,22+,23+,24+/m1/s1
InChIKey
VLGBHBSQGTYCQD-DJCPXJLLSA-N
Compound name
(1R,2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]piperidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.35736 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.36464 227.9
[M+Na]+ 571.34658 217.7
[M-H]- 547.35008 228.9
[M+NH4]+ 566.39118 226.9
[M+K]+ 587.32052 218.0
[M+H-H2O]+ 531.35462 218.4
[M+HCOO]- 593.35556 229.6
[M+CH3COO]- 607.37121 259.1
[M+Na-2H]- 569.33203 214.4
[M]+ 548.35681 213.9
[M]- 548.35791 213.9
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.