CID 441123

Deoxyguanidinoproclavaminic acid

Structural Information

Molecular Formula
C9H16N4O3
SMILES
C1CN(C1=O)[C@@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1
InChIKey
UYADDEKIZFRINK-LURJTMIESA-N
Compound name
(2S)-5-(diaminomethylideneamino)-2-(2-oxoazetidin-1-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

28
Patents

228.12224 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.129516 159.9
[M+Na]+ 251.111458 161.1
[M-H]- 227.114964 160.1
[M+NH4]+ 246.156063 167.7
[M+K]+ 267.085398 164.2
[M+H-H2O]+ 211.119500 145.3
[M+HCOO]- 273.120441 178.9
[M+CH3COO]- 287.136091 200.4
[M+Na-2H]- 249.096906 158.1
[M]+ 228.12169142 164.0
[M]- 228.12278858 164.0
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