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]+ 325.191056 175.7
[M+Na]+ 347.172998 179.0
[M-H]- 323.176504 181.9
[M+NH4]+ 342.217603 187.3
[M+K]+ 363.146938 173.0
[M+H-H2O]+ 307.181040 166.5
[M+HCOO]- 369.181981 195.9
[M+CH3COO]- 383.197631 209.6
[M+Na-2H]- 345.158446 179.2
[M]+ 324.18323142 170.4
[M]- 324.18432858 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.