CID 487914

4-[({(1s)-1-[n-((1s)-1-{n-[(1s)-1-(2,2-difluoroethyl)-2-carboxy-2-oxoethyl]carbamoyl}-3-methylbutyl)carbamoyl]-3-carboxypropyl}aminooxy)methyl]benzoic acid

Structural Information

Molecular Formula
C25H35F2N3O8
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NOCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C25H35F2N3O8/c1-5-14(4)20(30-38-12-15-6-8-16(9-7-15)24(34)35)23(33)29-18(10-13(2)3)22(32)28-17(11-19(26)27)21(31)25(36)37/h6-9,13-14,17-20,30H,5,10-12H2,1-4H3,(H,28,32)(H,29,33)(H,34,35)(H,36,37)/t14?,17-,18-,20-/m0/s1
InChIKey
FVMQEWHKUUIJNC-UHSCEXLASA-N
Compound name
4-[[[(2S)-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]amino]oxymethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

543.2392 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.24648 214.8
[M+Na]+ 566.22842 228.9
[M-H]- 542.23192 227.2
[M+NH4]+ 561.27302 227.8
[M+K]+ 582.20236 223.7
[M+H-H2O]+ 526.23646 218.4
[M+HCOO]- 588.23740 202.2
[M+CH3COO]- 602.25305 257.7
[M+Na-2H]- 564.21387 208.7
[M]+ 543.23865 205.6
[M]- 543.23975 205.6
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.