CID 448219

(3s)-3-amino-1-(cyclopropylamino)heptane-2,2-diol

Structural Information

Molecular Formula
C10H22N2O2
SMILES
CCCC[C@@H](C(CNC1CC1)(O)O)N
InChI
InChI=1S/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3/t9-/m0/s1
InChIKey
AYBDGNNJGBFOBQ-VIFPVBQESA-N
Compound name
(3S)-3-amino-1-(cyclopropylamino)heptane-2,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

202.16812 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.17540 142.4
[M+Na]+ 225.15734 147.7
[M-H]- 201.16084 143.4
[M+NH4]+ 220.20194 154.7
[M+K]+ 241.13128 144.2
[M+H-H2O]+ 185.16538 136.9
[M+HCOO]- 247.16632 161.9
[M+CH3COO]- 261.18197 190.0
[M+Na-2H]- 223.14279 146.6
[M]+ 202.16757 142.2
[M]- 202.16867 142.2
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