CID 487920

Chembl435648

Structural Information

Molecular Formula
C21H34F2N4O8
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)OC(C)(C)C
InChI
InChI=1S/C21H34F2N4O8/c1-10(2)8-13(18(31)25-12(9-14(22)23)16(29)19(32)33)26-17(30)11(6-7-15(24)28)27-20(34)35-21(3,4)5/h10-14H,6-9H2,1-5H3,(H2,24,28)(H,25,31)(H,26,30)(H,27,34)(H,32,33)/t11-,12-,13-/m0/s1
InChIKey
ZAMZIVNMHOZUCZ-AVGNSLFASA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

508.23447 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.24175 205.1
[M+Na]+ 531.22369 219.6
[M-H]- 507.22719 222.6
[M+NH4]+ 526.26829 219.7
[M+K]+ 547.19763 216.1
[M+H-H2O]+ 491.23173 205.6
[M+HCOO]- 553.23267 189.4
[M+CH3COO]- 567.24832 253.4
[M+Na-2H]- 529.20914 200.7
[M]+ 508.23392 195.5
[M]- 508.23502 195.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.