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: 111
Patents: 327.26746 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe