CID 487911

Chembl2371298

Structural Information

Molecular Formula
C19H31F2N3O6
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)C
InChI
InChI=1S/C19H31F2N3O6/c1-6-10(4)15(22-11(5)25)18(28)24-13(7-9(2)3)17(27)23-12(8-14(20)21)16(26)19(29)30/h9-10,12-15H,6-8H2,1-5H3,(H,22,25)(H,23,27)(H,24,28)(H,29,30)/t10-,12-,13-,15-/m0/s1
InChIKey
RXAIRYNALWQVEK-NHULGOKLSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

435.21808 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.22536 204.3
[M+Na]+ 458.20730 219.0
[M-H]- 434.21080 216.7
[M+NH4]+ 453.25190 217.8
[M+K]+ 474.18124 215.2
[M+H-H2O]+ 418.21534 207.8
[M+HCOO]- 480.21628 190.1
[M+CH3COO]- 494.23193 240.2
[M+Na-2H]- 456.19275 200.2
[M]+ 435.21753 195.7
[M]- 435.21863 195.7
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.