CID 83290

Caldopentamine

Structural Information

Molecular Formula
C12H31N5
SMILES
C(CN)CNCCCNCCCNCCCN
InChI
InChI=1S/C12H31N5/c13-5-1-7-15-9-3-11-17-12-4-10-16-8-2-6-14/h15-17H,1-14H2
InChIKey
BELZJFWUNQWBES-UHFFFAOYSA-N
Compound name
N'-[3-[3-(3-aminopropylamino)propylamino]propyl]propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

14
References

3333
Patents

245.25795 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.26523 157.8
[M+Na]+ 268.24717 158.2
[M-H]- 244.25067 155.6
[M+NH4]+ 263.29177 173.0
[M+K]+ 284.22111 156.0
[M+H-H2O]+ 228.25521 149.6
[M+HCOO]- 290.25615 183.3
[M+CH3COO]- 304.27180 209.5
[M+Na-2H]- 266.23262 161.3
[M]+ 245.25740 155.3
[M]- 245.25850 155.3
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