CID 15957437

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

Structural Information

Molecular Formula
C20H30F2N2O7
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)O
InChI
InChI=1S/C20H30F2N2O7/c1-11(2)7-13(18(29)24-12(8-14(21)22)17(28)19(30)31)23-15(25)9-20(10-16(26)27)5-3-4-6-20/h11-14H,3-10H2,1-2H3,(H,23,25)(H,24,29)(H,26,27)(H,30,31)/t12-,13-/m1/s1
InChIKey
CNSLJSLXNZVZCL-CHWSQXEVSA-N
Compound name
(3R)-3-[[(2R)-2-[[2-[1-(carboxymethyl)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

448.20212 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.20940 204.0
[M+Na]+ 471.19134 201.6
[M-H]- 447.19484 199.8
[M+NH4]+ 466.23594 212.2
[M+K]+ 487.16528 202.4
[M+H-H2O]+ 431.19938 197.1
[M+HCOO]- 493.20032 195.4
[M+CH3COO]- 507.21597 232.6
[M+Na-2H]- 469.17679 193.4
[M]+ 448.20157 199.3
[M]- 448.20267 199.3
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.