CID 170835710

Carboxyaminopropylagmatine

Structural Information

Molecular Formula
C9H21N5O2
SMILES
C(CCN=C(N)N)CNCC[C@@H](C(=O)O)N
InChI
InChI=1S/C9H21N5O2/c10-7(8(15)16)3-6-13-4-1-2-5-14-9(11)12/h7,13H,1-6,10H2,(H,15,16)(H4,11,12,14)/t7-/m0/s1
InChIKey
QFUFHOKZTAVOFF-ZETCQYMHSA-N
Compound name
(2S)-2-amino-4-[4-(diaminomethylideneamino)butylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.16953 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.17681 153.9
[M+Na]+ 254.15875 155.4
[M-H]- 230.16225 152.1
[M+NH4]+ 249.20335 168.9
[M+K]+ 270.13269 155.1
[M+H-H2O]+ 214.16679 146.0
[M+HCOO]- 276.16773 177.6
[M+CH3COO]- 290.18338 204.6
[M+Na-2H]- 252.14420 153.7
[M]+ 231.16898 148.5
[M]- 231.17008 148.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.