CID 487921

Chembl352277

Structural Information

Molecular Formula
C21H35F2N3O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C21H35F2N3O7/c1-10(2)8-13(17(28)24-12(9-14(22)23)16(27)19(30)31)25-18(29)15(11(3)4)26-20(32)33-21(5,6)7/h10-15H,8-9H2,1-7H3,(H,24,28)(H,25,29)(H,26,32)(H,30,31)/t12-,13-,15-/m0/s1
InChIKey
VNHWCJGVVCSWFF-YDHLFZDLSA-N
Compound name
(3S)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

479.2443 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.25158 208.0
[M+Na]+ 502.23352 221.7
[M-H]- 478.23702 222.9
[M+NH4]+ 497.27812 223.7
[M+K]+ 518.20746 219.8
[M+H-H2O]+ 462.24156 209.8
[M+HCOO]- 524.24250 194.1
[M+CH3COO]- 538.25815 246.9
[M+Na-2H]- 500.21897 203.5
[M]+ 479.24375 201.3
[M]- 479.24485 201.3
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.