PubChemLite - N-(-)-cis-(myrtanyl)-n'-(2,2-diphenylethyl)propane-1,2-diamine (C27H38N2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H38N2/c1-20(29-18-23-14-15-24-16-26(23)27(24,2)3)17-28-19-25(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,20,23-26,28-29H,14-19H2,1-3H3/t20?,23-,24-,26-/m0/s1

InChIKey

OJZLFHGVEVWQTM-ZJTDTLJYSA-N

Compound name

2-N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-1-N-(2,2-diphenylethyl)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]+	391.31078	210.7
[M+Na]+	413.29272	209.1
[M-H]-	389.29622	213.0
[M+NH4]+	408.33732	220.1
[M+K]+	429.26666	207.0
[M+H-H2O]+	373.30076	195.7
[M+HCOO]-	435.30170	220.4
[M+CH3COO]-	449.31735	215.2
[M+Na-2H]-	411.27817	213.6
[M]+	390.30295	218.6
[M]-	390.30405	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.31078

210.7

[M+Na]+

413.29272

209.1

[M-H]-

389.29622

213.0

[M+NH4]+

408.33732

220.1

[M+K]+

429.26666

207.0

[M+H-H2O]+

373.30076

195.7

[M+HCOO]-

435.30170

220.4

[M+CH3COO]-

449.31735

215.2

[M+Na-2H]-

411.27817

213.6

[M]+

390.30295

218.6

[M]-

390.30405

218.6

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

N-(-)-cis-(myrtanyl)-n'-(2,2-diphenylethyl)propane-1,2-diamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe