CID 87146076

Benzyloxycarbonylvalyl-alanyl-aspartyl fluoromethyl ketone

Structural Information

Molecular Formula
C22H28FN3O8
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C22H28FN3O8/c1-12(2)18(26-22(33)34-11-14-7-5-4-6-8-14)21(32)24-13(3)20(31)25-15(9-17(28)29)19(30)16(27)10-23/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,24,32)(H,25,31)(H,26,33)(H,28,29)/t13-,15-,18-/m0/s1
InChIKey
HAXHVDDVZGEGCP-YEWWUXTCSA-N
Compound name
(3S)-6-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4,5-dioxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1907
References

233
Patents

481.18604 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.19332 204.4
[M+Na]+ 504.17526 231.6
[M+NH4]+ 499.21986 230.7
[M+K]+ 520.14920 228.0
[M-H]- 480.17876 231.8
[M+Na-2H]- 502.16071 200.6
[M]+ 481.18549 226.7
[M]- 481.18659 226.7
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

patents stripe