CID 127995

Valanimycin

Structural Information

Molecular Formula
C7H12N2O3
SMILES
CC(C)C[N+](=NC(=C)C(=O)O)[O-]
InChI
InChI=1S/C7H12N2O3/c1-5(2)4-9(12)8-6(3)7(10)11/h5H,3-4H2,1-2H3,(H,10,11)
InChIKey
DTXMRELKPKEPSO-UHFFFAOYSA-N
Compound name
1-carboxyethenylimino-(2-methylpropyl)-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

45
Patents

172.0848 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.092076 136.6
[M+Na]+ 195.074018 141.7
[M-H]- 171.077524 136.8
[M+NH4]+ 190.118623 155.6
[M+K]+ 211.047958 138.0
[M+H-H2O]+ 155.082060 136.1
[M+HCOO]- 217.083001 160.1
[M+CH3COO]- 231.098651 177.5
[M+Na-2H]- 193.059466 140.4
[M]+ 172.08425142 134.2
[M]- 172.08534858 134.2
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