CID 6480589

1,4-bis(2-adamantyl)-1,4-diazepane

Structural Information

Molecular Formula
C25H40N2
SMILES
C1CN(CCN(C1)C2C3CC4CC(C3)CC2C4)C5C6CC7CC(C6)CC5C7
InChI
InChI=1S/C25H40N2/c1-2-26(24-20-8-16-6-17(10-20)11-21(24)9-16)4-5-27(3-1)25-22-12-18-7-19(14-22)15-23(25)13-18/h16-25H,1-15H2
InChIKey
USLMSRRGTCBRDN-UHFFFAOYSA-N
Compound name
1,4-bis(2-adamantyl)-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

368.31915 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.32643 170.4
[M+Na]+ 391.30837 163.6
[M-H]- 367.31187 162.7
[M+NH4]+ 386.35297 185.5
[M+K]+ 407.28231 155.1
[M+H-H2O]+ 351.31641 159.0
[M+HCOO]- 413.31735 157.0
[M+CH3COO]- 427.33300 170.0
[M+Na-2H]- 389.29382 173.4
[M]+ 368.31860 160.4
[M]- 368.31970 160.4
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