CID 5273556

(3s)-5,5-difluoro-3-[[(2s)-2-(indoline-2-carbonylamino)-4-methyl-pentanoyl]amino]-2-oxo-pentanoic acid

Structural Information

Molecular Formula
C20H25F2N3O5
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)C1CC2=CC=CC=C2N1
InChI
InChI=1S/C20H25F2N3O5/c1-10(2)7-14(18(27)24-13(9-16(21)22)17(26)20(29)30)25-19(28)15-8-11-5-3-4-6-12(11)23-15/h3-6,10,13-16,23H,7-9H2,1-2H3,(H,24,27)(H,25,28)(H,29,30)/t13-,14-,15?/m0/s1
InChIKey
MIDNGXIGHQSQBS-ZYOSVBKOSA-N
Compound name
(3S)-3-[[(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.17624 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.18352 198.2
[M+Na]+ 448.16546 197.7
[M-H]- 424.16896 194.6
[M+NH4]+ 443.21006 206.2
[M+K]+ 464.13940 196.1
[M+H-H2O]+ 408.17350 189.2
[M+HCOO]- 470.17444 207.7
[M+CH3COO]- 484.19009 230.0
[M+Na-2H]- 446.15091 190.3
[M]+ 425.17569 192.9
[M]- 425.17679 192.9
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.