CID 15957441

(3r)-5,5-difluoro-3-[[(2r)-2-[[2-[1-(2-methoxy-2-oxo-ethyl)cyclopentyl]acetyl]amino]-4-methyl-pentanoyl]amino]-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(CCCC1)CC(=O)OC
InChI
InChI=1S/C21H32F2N2O7/c1-12(2)8-14(19(29)25-13(9-15(22)23)18(28)20(30)31)24-16(26)10-21(6-4-5-7-21)11-17(27)32-3/h12-15H,4-11H2,1-3H3,(H,24,26)(H,25,29)(H,30,31)/t13-,14-/m1/s1
InChIKey
BAHSUPMGVNJKSS-ZIAGYGMSSA-N
Compound name
(3R)-5,5-difluoro-3-[[(2R)-2-[[2-[1-(2-methoxy-2-oxoethyl)cyclopentyl]acetyl]amino]-4-methylpentanoyl]amino]-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.21774 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.22502 208.4
[M+Na]+ 485.20696 206.2
[M-H]- 461.21046 205.5
[M+NH4]+ 480.25156 220.1
[M+K]+ 501.18090 207.4
[M+H-H2O]+ 445.21500 201.3
[M+HCOO]- 507.21594 202.2
[M+CH3COO]- 521.23159 236.8
[M+Na-2H]- 483.19241 197.9
[M]+ 462.21719 205.9
[M]- 462.21829 205.9
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.