CID 497450

Chembl332245

Structural Information

Molecular Formula
C20H26F2N2O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)[C@@H](C1=CC=C(C=C1)OC)O
InChI
InChI=1S/C20H26F2N2O7/c1-10(2)8-14(18(27)23-13(9-15(21)22)17(26)20(29)30)24-19(28)16(25)11-4-6-12(31-3)7-5-11/h4-7,10,13-16,25H,8-9H2,1-3H3,(H,23,27)(H,24,28)(H,29,30)/t13-,14-,16+/m0/s1
InChIKey
FQWWTJVHWQEHOI-OFQRWUPVSA-N
Compound name
(3S)-5,5-difluoro-3-[[(2S)-2-[[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.1708 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.17808 201.4
[M+Na]+ 467.16002 200.7
[M-H]- 443.16352 198.1
[M+NH4]+ 462.20462 204.7
[M+K]+ 483.13396 201.5
[M+H-H2O]+ 427.16806 191.9
[M+HCOO]- 489.16900 189.9
[M+CH3COO]- 503.18465 234.8
[M+Na-2H]- 465.14547 191.8
[M]+ 444.17025 199.6
[M]- 444.17135 199.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.