CID 10022188

Schembl9973114

Structural Information

Molecular Formula
C23H36N2O2
SMILES
COC1=C(C=C(C=C1)CCNCCNCC23CC4CC(C2)CC(C4)C3)OC
InChI
InChI=1S/C23H36N2O2/c1-26-21-4-3-17(12-22(21)27-2)5-6-24-7-8-25-16-23-13-18-9-19(14-23)11-20(10-18)15-23/h3-4,12,18-20,24-25H,5-11,13-16H2,1-2H3
InChIKey
JRAWHNXWKNLVRM-UHFFFAOYSA-N
Compound name
N'-(1-adamantylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

372.27768 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.28496 188.0
[M+Na]+ 395.26690 186.5
[M-H]- 371.27040 184.7
[M+NH4]+ 390.31150 206.2
[M+K]+ 411.24084 182.3
[M+H-H2O]+ 355.27494 178.5
[M+HCOO]- 417.27588 195.0
[M+CH3COO]- 431.29153 193.0
[M+Na-2H]- 393.25235 196.3
[M]+ 372.27713 190.4
[M]- 372.27823 190.4
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

patents stripe