CID 59725

Antibiotic ca 146b

Structural Information

Molecular Formula
C13H21N3O6
SMILES
CC(C)[C@@H](C(=O)NC(C1CN2C(O1)CC2=O)C(C(=O)O)O)N
InChI
InChI=1S/C13H21N3O6/c1-5(2)9(14)12(19)15-10(11(18)13(20)21)6-4-16-7(17)3-8(16)22-6/h5-6,8-11,18H,3-4,14H2,1-2H3,(H,15,19)(H,20,21)/t6?,8?,9-,10?,11?/m0/s1
InChIKey
LAYRWBLEHAAUDH-IJBOIRIQSA-N
Compound name
3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.14304 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.150316 181.0
[M+Na]+ 338.132258 179.6
[M-H]- 314.135764 180.3
[M+NH4]+ 333.176863 185.5
[M+K]+ 354.106198 184.8
[M+H-H2O]+ 298.140300 168.0
[M+HCOO]- 360.141241 191.0
[M+CH3COO]- 374.156891 212.2
[M+Na-2H]- 336.117706 174.5
[M]+ 315.14249142 186.1
[M]- 315.14358858 186.1
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.