PubChemLite - 1,2-propanediamine, n2-[[(1s,2r,5s)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]methyl]-n1-[(6,6-dimethylbicyclo[3.1.1]hept-3-yl)methyl]- (C23H42N2)

Structural Information

Molecular Formula

SMILES

CC(CNCC1CC2CC(C1)C2(C)C)NC[C@@H]3CC[C@H]4C[C@@H]3C4(C)C

InChI

InChI=1S/C23H42N2/c1-15(25-14-17-6-7-18-11-21(17)23(18,4)5)12-24-13-16-8-19-10-20(9-16)22(19,2)3/h15-21,24-25H,6-14H2,1-5H3/t15?,16?,17-,18-,19?,20?,21-/m0/s1

InChIKey

RNAWVFWHWMNIMJ-XCEAWVJLSA-N

Compound name

2-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-1-N-[(6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)methyl]propane-1,2-diamine

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]+	347.34208	231.4
[M+Na]+	369.32402	227.9
[M-H]-	345.32752	227.2
[M+NH4]+	364.36862	240.6
[M+K]+	385.29796	228.8
[M+H-H2O]+	329.33206	215.1
[M+HCOO]-	391.33300	229.4
[M+CH3COO]-	405.34865	231.8
[M+Na-2H]-	367.30947	231.2
[M]+	346.33425	246.6
[M]-	346.33535	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.34208

231.4

[M+Na]+

369.32402

227.9

[M-H]-

345.32752

227.2

[M+NH4]+

364.36862

240.6

[M+K]+

385.29796

228.8

[M+H-H2O]+

329.33206

215.1

[M+HCOO]-

391.33300

229.4

[M+CH3COO]-

405.34865

231.8

[M+Na-2H]-

367.30947

231.2

[M]+

346.33425

246.6

[M]-

346.33535

246.6

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

1,2-propanediamine, n2-[[(1s,2r,5s)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]methyl]-n1-[(6,6-dimethylbicyclo[3.1.1]hept-3-yl)methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe