CID 3071589

137866-76-3

Structural Information

Molecular Formula
C20H24N2O2
SMILES
C1=CC=C(C=C1)CN[C@@H]2C=C[C@H]([C@@H]([C@H]2O)O)NCC3=CC=CC=C3
InChI
InChI=1S/C20H24N2O2/c23-19-17(21-13-15-7-3-1-4-8-15)11-12-18(20(19)24)22-14-16-9-5-2-6-10-16/h1-12,17-24H,13-14H2/t17-,18-,19+,20+/m1/s1
InChIKey
SGSJSIPJOFLBGZ-ZRNYENFQSA-N
Compound name
(1S,2S,3R,6R)-3,6-bis(benzylamino)cyclohex-4-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.18378 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.19106 175.7
[M+Na]+ 347.17300 179.0
[M-H]- 323.17650 181.9
[M+NH4]+ 342.21760 187.3
[M+K]+ 363.14694 173.0
[M+H-H2O]+ 307.18104 166.5
[M+HCOO]- 369.18198 195.9
[M+CH3COO]- 383.19763 209.6
[M+Na-2H]- 345.15845 179.2
[M]+ 324.18323 170.4
[M]- 324.18433 170.4
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.