CID 9818804

Chembl553535

Structural Information

Molecular Formula
C21H33N3
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=NC45CC6CC(C4)CC(C6)C5)N
InChI
InChI=1S/C21H33N3/c22-19(23-20-7-13-1-14(8-20)3-15(2-13)9-20)24-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2,(H3,22,23,24)
InChIKey
FFTTVUHJOUFETK-UHFFFAOYSA-N
Compound name
1,2-bis(1-adamantyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

100
Patents

327.26746 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.27474 159.6
[M+Na]+ 350.25668 151.1
[M-H]- 326.26018 148.6
[M+NH4]+ 345.30128 180.9
[M+K]+ 366.23062 145.8
[M+H-H2O]+ 310.26472 144.9
[M+HCOO]- 372.26566 151.1
[M+CH3COO]- 386.28131 159.8
[M+Na-2H]- 348.24213 168.4
[M]+ 327.26691 152.4
[M]- 327.26801 152.4
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.