CID 493929

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

Structural Information

Molecular Formula
C32H46N4O6
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@@H]1C2=CC=CC=C2CN1C(=O)[C@H](CC3CCCCC3)NC(=O)[C@@H]4CCCC[C@H]4C(=O)O
InChI
InChI=1S/C32H46N4O6/c1-19(2)16-25(28(33)37)34-30(39)27-22-13-7-6-12-21(22)18-36(27)31(40)26(17-20-10-4-3-5-11-20)35-29(38)23-14-8-9-15-24(23)32(41)42/h6-7,12-13,19-20,23-27H,3-5,8-11,14-18H2,1-2H3,(H2,33,37)(H,34,39)(H,35,38)(H,41,42)/t23-,24-,25+,26+,27+/m1/s1
InChIKey
GWJIEPSBRPTFGZ-VKINHPFQSA-N
Compound name
(1R,2R)-2-[[(2S)-1-[(1S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-1,3-dihydroisoindol-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

582.34174 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.34902 234.5
[M+Na]+ 605.33096 226.0
[M-H]- 581.33446 237.6
[M+NH4]+ 600.37556 235.0
[M+K]+ 621.30490 225.5
[M+H-H2O]+ 565.33900 225.7
[M+HCOO]- 627.33994 238.2
[M+CH3COO]- 641.35559 265.6
[M+Na-2H]- 603.31641 221.9
[M]+ 582.34119 224.1
[M]- 582.34229 224.1
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.