CID 492547

4-[[(1s,2s)-1-[[(1s)-1-[[(1s)-1-(2,2-difluoroethyl)-3-hydroxy-2,3-dioxo-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-butyl]carbamoyloxymethyl]benzoic acid

Structural Information

Molecular Formula
C26H35F2N3O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)OCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C26H35F2N3O9/c1-5-14(4)20(31-26(39)40-12-15-6-8-16(9-7-15)24(35)36)23(34)30-18(10-13(2)3)22(33)29-17(11-19(27)28)21(32)25(37)38/h6-9,13-14,17-20H,5,10-12H2,1-4H3,(H,29,33)(H,30,34)(H,31,39)(H,35,36)(H,37,38)/t14-,17-,18-,20-/m0/s1
InChIKey
RGWKVRZMAIZNKR-RNVRALISSA-N
Compound name
4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-carboxy-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyloxymethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

571.23413 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.24141 218.7
[M+Na]+ 594.22335 233.1
[M-H]- 570.22685 233.4
[M+NH4]+ 589.26795 234.1
[M+K]+ 610.19729 228.4
[M+H-H2O]+ 554.23139 222.8
[M+HCOO]- 616.23233 204.3
[M+CH3COO]- 630.24798 261.7
[M+Na-2H]- 592.20880 213.0
[M]+ 571.23358 210.0
[M]- 571.23468 210.0
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.