CID 493930

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

Structural Information

Molecular Formula
C28H46N4O6
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H]3CCCC[C@H]3C(=O)O
InChI
InChI=1S/C28H46N4O6/c1-17(2)15-21(24(29)33)30-26(35)23-13-8-14-32(23)27(36)22(16-18-9-4-3-5-10-18)31-25(34)19-11-6-7-12-20(19)28(37)38/h17-23H,3-16H2,1-2H3,(H2,29,33)(H,30,35)(H,31,34)(H,37,38)/t19-,20-,21+,22+,23+/m1/s1
InChIKey
PILULKCCQMNWRC-VROINQGHSA-N
Compound name
trans-(1R,2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-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

534.34174 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.34902 226.2
[M+Na]+ 557.33096 217.0
[M-H]- 533.33446 228.3
[M+NH4]+ 552.37556 227.8
[M+K]+ 573.30490 217.2
[M+H-H2O]+ 517.33900 217.5
[M+HCOO]- 579.33994 230.4
[M+CH3COO]- 593.35559 255.2
[M+Na-2H]- 555.31641 211.8
[M]+ 534.34119 213.9
[M]- 534.34229 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.