CID 15957440

(3r)-3-[[(2r)-2-[[2-[1-(carboxymethyl)cyclohexyl]acetyl]amino]-4-methyl-pentanoyl]amino]-5,5-difluoro-2-oxo-pentanoic acid

Structural Information

Molecular Formula
C21H32F2N2O7
SMILES
CC(C)C[C@H](C(=O)N[C@H](CC(F)F)C(=O)C(=O)O)NC(=O)CC1(CCCCC1)CC(=O)O
InChI
InChI=1S/C21H32F2N2O7/c1-12(2)8-14(19(30)25-13(9-15(22)23)18(29)20(31)32)24-16(26)10-21(11-17(27)28)6-4-3-5-7-21/h12-15H,3-11H2,1-2H3,(H,24,26)(H,25,30)(H,27,28)(H,31,32)/t13-,14-/m1/s1
InChIKey
HOTQBOGURBIFLP-ZIAGYGMSSA-N
Compound name
(3R)-3-[[(2R)-2-[[2-[1-(carboxymethyl)cyclohexyl]acetyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.21774 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.22502 206.2
[M+Na]+ 485.20696 202.9
[M-H]- 461.21046 201.2
[M+NH4]+ 480.25156 212.9
[M+K]+ 501.18090 203.8
[M+H-H2O]+ 445.21500 198.9
[M+HCOO]- 507.21594 197.7
[M+CH3COO]- 521.23159 236.3
[M+Na-2H]- 483.19241 196.1
[M]+ 462.21719 200.1
[M]- 462.21829 200.1
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.