CID 493915

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

Structural Information

Molecular Formula
C26H35FN4O8
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C1=CC=CC=C1F)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O
InChI
InChI=1S/C26H35FN4O8/c1-13(2)11-18(22(28)34)29-24(36)19(12-20(32)33)30-25(37)21(16-9-5-6-10-17(16)27)31-23(35)14-7-3-4-8-15(14)26(38)39/h5-6,9-10,13-15,18-19,21H,3-4,7-8,11-12H2,1-2H3,(H2,28,34)(H,29,36)(H,30,37)(H,31,35)(H,32,33)(H,38,39)/t14-,15-,18+,19+,21+/m1/s1
InChIKey
WYROFRXJMIMVKN-JZVWOAEVSA-N
Compound name
trans-(1R,2R)-2-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-(2-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.2439 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.25118 224.9
[M+Na]+ 573.23312 218.8
[M-H]- 549.23662 224.0
[M+NH4]+ 568.27772 219.3
[M+K]+ 589.20706 221.1
[M+H-H2O]+ 533.24116 215.3
[M+HCOO]- 595.24210 203.3
[M+CH3COO]- 609.25775 261.0
[M+Na-2H]- 571.21857 212.6
[M]+ 550.24335 217.3
[M]- 550.24445 217.3
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.