CID 487912

Chembl2371300

Structural Information

Molecular Formula
C22H37F2N3O7
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)OC(C)(C)C
InChI
InChI=1S/C22H37F2N3O7/c1-8-12(4)16(27-21(33)34-22(5,6)7)19(30)26-14(9-11(2)3)18(29)25-13(10-15(23)24)17(28)20(31)32/h11-16H,8-10H2,1-7H3,(H,25,29)(H,26,30)(H,27,33)(H,31,32)/t12-,13-,14-,16-/m0/s1
InChIKey
JOMMVUMCDVMUOS-YXWQFLTLSA-N
Compound name
(3S)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

493.25995 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.26723 211.5
[M+Na]+ 516.24917 225.0
[M-H]- 492.25267 226.0
[M+NH4]+ 511.29377 227.1
[M+K]+ 532.22311 223.5
[M+H-H2O]+ 476.25721 213.1
[M+HCOO]- 538.25815 197.1
[M+CH3COO]- 552.27380 249.6
[M+Na-2H]- 514.23462 206.5
[M]+ 493.25940 204.7
[M]- 493.26050 204.7
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.