CID 6480937

Nitrobestatin

Structural Information

Molecular Formula
C16H23N3O6
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])N)O
InChI
InChI=1S/C16H23N3O6/c1-9(2)7-13(16(22)23)18-15(21)14(20)12(17)8-10-3-5-11(6-4-10)19(24)25/h3-6,9,12-14,20H,7-8,17H2,1-2H3,(H,18,21)(H,22,23)/t12-,13+,14+/m1/s1
InChIKey
AXNJBMQISBJVSJ-RDBSUJKOSA-N
Compound name
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

76
Patents

353.1587 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.16598 179.7
[M+Na]+ 376.14792 179.5
[M-H]- 352.15142 179.0
[M+NH4]+ 371.19252 188.5
[M+K]+ 392.12186 175.1
[M+H-H2O]+ 336.15596 176.7
[M+HCOO]- 398.15690 196.7
[M+CH3COO]- 412.17255 209.7
[M+Na-2H]- 374.13337 176.9
[M]+ 353.15815 175.2
[M]- 353.15925 175.2
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