CID 501443

(2r,3r)-1,4-bis(benzylamino)butane-2,3-diol

Structural Information

Molecular Formula
C18H24N2O2
SMILES
C1=CC=C(C=C1)CNC[C@H]([C@@H](CNCC2=CC=CC=C2)O)O
InChI
InChI=1S/C18H24N2O2/c21-17(13-19-11-15-7-3-1-4-8-15)18(22)14-20-12-16-9-5-2-6-10-16/h1-10,17-22H,11-14H2/t17-,18-/m1/s1
InChIKey
GVHWENRBOYFCFW-QZTJIDSGSA-N
Compound name
(2R,3R)-1,4-bis(benzylamino)butane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

300.18378 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.19106 171.6
[M+Na]+ 323.17300 173.0
[M-H]- 299.17650 174.2
[M+NH4]+ 318.21760 183.7
[M+K]+ 339.14694 168.6
[M+H-H2O]+ 283.18104 163.0
[M+HCOO]- 345.18198 192.0
[M+CH3COO]- 359.19763 204.9
[M+Na-2H]- 321.15845 175.1
[M]+ 300.18323 168.5
[M]- 300.18433 168.5
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