CID 3008698

Chembl530203

Structural Information

Molecular Formula
C17H33N5O2
SMILES
CC1CCC2(CC1)N=C(N=C(N2OCCCCCCCCO)N)N
InChI
InChI=1S/C17H33N5O2/c1-14-8-10-17(11-9-14)21-15(18)20-16(19)22(17)24-13-7-5-3-2-4-6-12-23/h14,23H,2-13H2,1H3,(H4,18,19,20,21)
InChIKey
DKFYIVLBVMUIOD-UHFFFAOYSA-N
Compound name
8-[(2,4-diamino-9-methyl-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]octan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.26343 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.27071 184.4
[M+Na]+ 362.25265 187.8
[M-H]- 338.25615 182.4
[M+NH4]+ 357.29725 194.6
[M+K]+ 378.22659 183.4
[M+H-H2O]+ 322.26069 174.8
[M+HCOO]- 384.26163 197.7
[M+CH3COO]- 398.27728 214.6
[M+Na-2H]- 360.23810 185.5
[M]+ 339.26288 180.4
[M]- 339.26398 180.4
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.