CID 493933

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

Structural Information

Molecular Formula
C28H46N4O7
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)O
InChI
InChI=1S/C28H46N4O7/c1-16(2)12-21(24(29)34)30-26(36)23-14-18(33)15-32(23)27(37)22(13-17-8-4-3-5-9-17)31-25(35)19-10-6-7-11-20(19)28(38)39/h16-23,33H,3-15H2,1-2H3,(H2,29,34)(H,30,36)(H,31,35)(H,38,39)/t18-,19+,20+,21-,22-,23-/m0/s1
InChIKey
ZEYGHBGSBPSOMR-GOMYTPFNSA-N
Compound name
(1R,2R)-2-[[(2S)-1-[(2S,4S)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-hydroxypyrrolidin-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

550.3367 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.34398 227.4
[M+Na]+ 573.32592 218.5
[M-H]- 549.32942 228.6
[M+NH4]+ 568.37052 227.9
[M+K]+ 589.29986 219.2
[M+H-H2O]+ 533.33396 219.3
[M+HCOO]- 595.33490 230.4
[M+CH3COO]- 609.35055 257.3
[M+Na-2H]- 571.31137 212.6
[M]+ 550.33615 215.3
[M]- 550.33725 215.3
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.