CID 15957436

3-[2-(4-carboxy-3,3-dimethyl-butyrylamino)-4-methyl-pentanoylamino]-5,5-difluoro-2-oxo-pentanoic acid

Structural Information

Molecular Formula
C18H28F2N2O7
SMILES
CC(C)C[C@H](C(=O)N[C@H](CC(F)F)C(=O)C(=O)O)NC(=O)CC(C)(C)CC(=O)O
InChI
InChI=1S/C18H28F2N2O7/c1-9(2)5-11(21-13(23)7-18(3,4)8-14(24)25)16(27)22-10(6-12(19)20)15(26)17(28)29/h9-12H,5-8H2,1-4H3,(H,21,23)(H,22,27)(H,24,25)(H,28,29)/t10-,11-/m1/s1
InChIKey
SSYMSVBKSUKJAX-GHMZBOCLSA-N
Compound name
5-[[(2R)-1-[[(2R)-1-carboxy-4,4-difluoro-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.18646 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.19374 193.6
[M+Na]+ 445.17568 204.9
[M-H]- 421.17918 204.2
[M+NH4]+ 440.22028 205.1
[M+K]+ 461.14962 201.9
[M+H-H2O]+ 405.18372 194.5
[M+HCOO]- 467.18466 185.6
[M+CH3COO]- 481.20031 230.9
[M+Na-2H]- 443.16113 188.6
[M]+ 422.18591 187.9
[M]- 422.18701 187.9
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.