PubChemLite - Schembl3765138 (C25H34N2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H34N2/c1-18-22-16-21(25(22,2)3)17-23(18)26-14-15-27-24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,21-24,26-27H,14-17H2,1-3H3/t18-,21+,22-,23-/m1/s1

InChIKey

LEEFNPQJSQQTMW-YJSIEXFISA-N

Compound name

N'-benzhydryl-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]+	363.27948	200.8
[M+Na]+	385.26142	201.4
[M-H]-	361.26492	204.0
[M+NH4]+	380.30602	211.9
[M+K]+	401.23536	199.2
[M+H-H2O]+	345.26946	186.3
[M+HCOO]-	407.27040	212.3
[M+CH3COO]-	421.28605	206.8
[M+Na-2H]-	383.24687	205.4
[M]+	362.27165	209.2
[M]-	362.27275	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.27948

200.8

[M+Na]+

385.26142

201.4

[M-H]-

361.26492

204.0

[M+NH4]+

380.30602

211.9

[M+K]+

401.23536

199.2

[M+H-H2O]+

345.26946

186.3

[M+HCOO]-

407.27040

212.3

[M+CH3COO]-

421.28605

206.8

[M+Na-2H]-

383.24687

205.4

[M]+

362.27165

209.2

[M]-

362.27275

209.2

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

Schembl3765138

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe