CID 492552

Chembl320324

Structural Information

Molecular Formula
C23H37F2N3O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)[C@H](C1CCCC1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C23H37F2N3O7/c1-12(2)10-15(19(30)26-14(11-16(24)25)18(29)21(32)33)27-20(31)17(13-8-6-7-9-13)28-22(34)35-23(3,4)5/h12-17H,6-11H2,1-5H3,(H,26,30)(H,27,31)(H,28,34)(H,32,33)/t14-,15-,17-/m0/s1
InChIKey
VZXZQIBVXSJQPK-ZOBUZTSGSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

505.25995 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.26723 212.0
[M+Na]+ 528.24917 228.3
[M-H]- 504.25267 226.0
[M+NH4]+ 523.29377 226.7
[M+K]+ 544.22311 223.0
[M+H-H2O]+ 488.25721 214.7
[M+HCOO]- 550.25815 204.2
[M+CH3COO]- 564.27380 248.4
[M+Na-2H]- 526.23462 206.3
[M]+ 505.25940 205.3
[M]- 505.26050 205.3
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.