72017-50-6 (C32H62N2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)CCC(C)[N+](C)(C)CC[N+](C)(C)C(C)CCC2=C(CCCC2(C)C)C

InChI

InChI=1S/C32H62N2/c1-25-15-13-21-31(5,6)29(25)19-17-27(3)33(9,10)23-24-34(11,12)28(4)18-20-30-26(2)16-14-22-32(30,7)8/h27-28H,13-24H2,1-12H3/q+2

InChIKey

DYVVOLZHOQSXOY-UHFFFAOYSA-N

Compound name

2-[dimethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]ethyl-dimethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium

Related CIDs

2D Structure

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]+	475.498576	215.6
[M+Na]+	497.480518	215.1
[M-H]-	473.484024	222.3
[M+NH4]+	492.525123	228.7
[M+K]+	513.454458	201.9
[M+H-H2O]+	457.488560	214.2
[M+HCOO]-	519.489501	227.0
[M+CH3COO]-	533.505151	244.3
[M+Na-2H]-	495.465966	217.4
[M]+	474.49075142	214.2
[M]-	474.49184858	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.498576

215.6

[M+Na]+

497.480518

215.1

[M-H]-

473.484024

222.3

[M+NH4]+

492.525123

228.7

[M+K]+

513.454458

201.9

[M+H-H2O]+

457.488560

214.2

[M+HCOO]-

519.489501

227.0

[M+CH3COO]-

533.505151

244.3

[M+Na-2H]-

495.465966

217.4

[M]+

474.49075142

214.2

[M]-

474.49184858

214.2

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

72017-50-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe