CID 493912

(1r,2r)-2-[[(1s)-1-[[(1s)-1-[[(1s)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-hydroxy-3-oxo-propyl]carbamoyl]-3,3-difluoro-propyl]carbamoyl]cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C22H34F2N4O8
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(F)F)NC(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChI
InChI=1S/C22H34F2N4O8/c1-10(2)7-13(18(25)31)26-21(34)15(9-17(29)30)28-20(33)14(8-16(23)24)27-19(32)11-5-3-4-6-12(11)22(35)36/h10-16H,3-9H2,1-2H3,(H2,25,31)(H,26,34)(H,27,32)(H,28,33)(H,29,30)(H,35,36)/t11-,12-,13+,14+,15+/m1/s1
InChIKey
UIMDPCRXJAZFPY-MRLBHPIUSA-N
Compound name
(1R,2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

520.2345 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.24178 208.3
[M+Na]+ 543.22372 223.1
[M-H]- 519.22722 223.7
[M+NH4]+ 538.26832 219.2
[M+K]+ 559.19766 216.5
[M+H-H2O]+ 503.23176 210.4
[M+HCOO]- 565.23270 195.5
[M+CH3COO]- 579.24835 255.0
[M+Na-2H]- 541.20917 202.8
[M]+ 520.23395 195.1
[M]- 520.23505 195.1
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.