CID 15957438

(3r)-3-[[(2r)-2-[[2-[1-(2-carboxyethyl)cyclopentyl]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(CCCC1)CCC(=O)O
InChI
InChI=1S/C21H32F2N2O7/c1-12(2)9-14(19(30)25-13(10-15(22)23)18(29)20(31)32)24-16(26)11-21(6-3-4-7-21)8-5-17(27)28/h12-15H,3-11H2,1-2H3,(H,24,26)(H,25,30)(H,27,28)(H,31,32)/t13-,14-/m1/s1
InChIKey
JWAQWLSBTURNCE-ZIAGYGMSSA-N
Compound name
(3R)-3-[[(2R)-2-[[2-[1-(2-carboxyethyl)cyclopentyl]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

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.22502 208.3
[M+Na]+ 485.20696 205.5
[M-H]- 461.21046 203.9
[M+NH4]+ 480.25156 215.8
[M+K]+ 501.18090 206.1
[M+H-H2O]+ 445.21500 201.4
[M+HCOO]- 507.21594 198.5
[M+CH3COO]- 521.23159 235.4
[M+Na-2H]- 483.19241 197.3
[M]+ 462.21719 204.0
[M]- 462.21829 204.0
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.