CID 439518

Amastatin

Structural Information

Molecular Formula
C21H38N4O8
SMILES
CC(C)C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)N
InChI
InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15+,16+,17+/m1/s1
InChIKey
QFAADIRHLBXJJS-ZAZJUGBXSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

248
References

3111
Patents

474.26895 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.27623 219.9
[M+Na]+ 497.25817 231.7
[M+NH4]+ 492.30277 231.0
[M+K]+ 513.23211 228.9
[M-H]- 473.26167 235.5
[M+Na-2H]- 495.24362 231.0
[M]+ 474.26840 226.3
[M]- 474.26950 226.3
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