CID 6913469

Antibiotic fr 900148 dihydrate

Structural Information

Molecular Formula
C10H15ClN2O5
SMILES
CC(C)C(C(=O)NC(/C(=C/C(=O)O)/Cl)C(=O)O)N
InChI
InChI=1S/C10H15ClN2O5/c1-4(2)7(12)9(16)13-8(10(17)18)5(11)3-6(14)15/h3-4,7-8H,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/b5-3-
InChIKey
LIRMHXHUVGJKBB-HYXAFXHYSA-N
Compound name
(Z)-4-[(2-amino-3-methylbutanoyl)amino]-3-chloropent-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

278.06696 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.07424 160.2
[M+Na]+ 301.05618 163.6
[M-H]- 277.05968 157.2
[M+NH4]+ 296.10078 174.2
[M+K]+ 317.03012 162.1
[M+H-H2O]+ 261.06422 156.1
[M+HCOO]- 323.06516 172.2
[M+CH3COO]- 337.08081 199.7
[M+Na-2H]- 299.04163 154.9
[M]+ 278.06641 158.5
[M]- 278.06751 158.5
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

No patent data available for this compound.