CID 493935

(1r,2r)-2-[[(1s)-2-[(3s)-3-[[(1s)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3,4-dihydro-1h-isoquinolin-2-yl]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C33H48N4O6
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@@H]1CC2=CC=CC=C2CN1C(=O)[C@H](CC3CCCCC3)NC(=O)[C@@H]4CCCC[C@H]4C(=O)O
InChI
InChI=1S/C33H48N4O6/c1-20(2)16-26(29(34)38)35-31(40)28-18-22-12-6-7-13-23(22)19-37(28)32(41)27(17-21-10-4-3-5-11-21)36-30(39)24-14-8-9-15-25(24)33(42)43/h6-7,12-13,20-21,24-28H,3-5,8-11,14-19H2,1-2H3,(H2,34,38)(H,35,40)(H,36,39)(H,42,43)/t24-,25-,26+,27+,28+/m1/s1
InChIKey
OPMWQRGHZLQCAP-MASCHLQQSA-N
Compound name
(1R,2R)-2-[[(2S)-1-[(3S)-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-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

596.35736 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.36464 235.9
[M+Na]+ 619.34658 226.4
[M-H]- 595.35008 237.7
[M+NH4]+ 614.39118 233.7
[M+K]+ 635.32052 225.9
[M+H-H2O]+ 579.35462 225.9
[M+HCOO]- 641.35556 237.0
[M+CH3COO]- 655.37121 269.5
[M+Na-2H]- 617.33203 224.4
[M]+ 596.35681 223.7
[M]- 596.35791 223.7
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.