CID 99594

Amiclenomycin

Structural Information

Molecular Formula
C10H16N2O2
SMILES
C1=CC(C=CC1CC[C@@H](C(=O)O)N)N
InChI
InChI=1S/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14)/t7?,8?,9-/m0/s1
InChIKey
LAJWZJCOWPUSOA-HACHORDNSA-N
Compound name
(2S)-2-amino-4-(4-aminocyclohexa-2,5-dien-1-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

35
Patents

196.12119 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.128466 145.0
[M+Na]+ 219.110408 149.4
[M-H]- 195.113914 145.9
[M+NH4]+ 214.155013 162.3
[M+K]+ 235.084348 147.3
[M+H-H2O]+ 179.118450 138.7
[M+HCOO]- 241.119391 165.7
[M+CH3COO]- 255.135041 187.0
[M+Na-2H]- 217.095856 146.3
[M]+ 196.12064142 139.7
[M]- 196.12173858 139.7
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