PubChemLite - Schembl3763905 (C26H36N2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]2C[C@H](C2(C)C)C[C@H]1NCCNCC(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C26H36N2/c1-19-24-16-22(26(24,2)3)17-25(19)28-15-14-27-18-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,19,22-25,27-28H,14-18H2,1-3H3/t19-,22+,24-,25-/m1/s1

InChIKey

USPJQCFSNINIBM-DZTZBPHFSA-N

Compound name

N-(2,2-diphenylethyl)-N'-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-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]+	377.29512	205.3
[M+Na]+	399.27706	205.5
[M-H]-	375.28056	208.3
[M+NH4]+	394.32166	215.8
[M+K]+	415.25100	203.1
[M+H-H2O]+	359.28510	190.6
[M+HCOO]-	421.28604	216.5
[M+CH3COO]-	435.30169	210.9
[M+Na-2H]-	397.26251	209.3
[M]+	376.28729	214.0
[M]-	376.28839	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.29512

205.3

[M+Na]+

399.27706

205.5

[M-H]-

375.28056

208.3

[M+NH4]+

394.32166

215.8

[M+K]+

415.25100

203.1

[M+H-H2O]+

359.28510

190.6

[M+HCOO]-

421.28604

216.5

[M+CH3COO]-

435.30169

210.9

[M+Na-2H]-

397.26251

209.3

[M]+

376.28729

214.0

[M]-

376.28839

214.0

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

Schembl3763905

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe