CID 114989

Anatoxin a(s)

Structural Information

Molecular Formula
C7H17N4O4P
SMILES
CN(C)C[C@H]1CN=C(N1OP(=O)(O)OC)N
InChI
InChI=1S/C7H17N4O4P/c1-10(2)5-6-4-9-7(8)11(6)15-16(12,13)14-3/h6H,4-5H2,1-3H3,(H2,8,9)(H,12,13)/t6-/m1/s1
InChIKey
FYXHGVMFJYHPFX-ZCFIWIBFSA-N
Compound name
[(5S)-2-amino-5-[(dimethylamino)methyl]-4,5-dihydroimidazol-1-yl] methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

37
Patents

252.09874 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10602 153.6
[M+Na]+ 275.08796 159.6
[M-H]- 251.09146 153.2
[M+NH4]+ 270.13256 169.4
[M+K]+ 291.06190 160.8
[M+H-H2O]+ 235.09600 144.0
[M+HCOO]- 297.09694 180.2
[M+CH3COO]- 311.11259 198.6
[M+Na-2H]- 273.07341 154.5
[M]+ 252.09819 156.1
[M]- 252.09929 156.1
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

patents stripe