CID 72172

Bestatin

Structural Information

Molecular Formula
C16H24N2O4
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)N)O
InChI
InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
InChIKey
VGGGPCQERPFHOB-RDBSUJKOSA-N
Compound name
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

965
References

44142
Patents

308.1736 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.18088 176.4
[M+Na]+ 331.16282 176.9
[M-H]- 307.16632 175.6
[M+NH4]+ 326.20742 187.9
[M+K]+ 347.13676 175.9
[M+H-H2O]+ 291.17086 169.0
[M+HCOO]- 353.17180 192.3
[M+CH3COO]- 367.18745 208.6
[M+Na-2H]- 329.14827 172.0
[M]+ 308.17305 172.9
[M]- 308.17415 172.9
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

patents stripe