PubChemLite - Schembl3755643 (C27H38N2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H38N2/c1-20-25-18-23(27(25,2)3)19-26(20)29-17-16-28-15-14-24(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+,25-,26-/m1/s1

InChIKey

WWPHRKCERSXAKX-BXTXKUJDSA-N

Compound name

N-(3,3-diphenylpropyl)-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]+	391.31078	209.8
[M+Na]+	413.29272	209.5
[M-H]-	389.29622	212.5
[M+NH4]+	408.33732	219.7
[M+K]+	429.26666	206.9
[M+H-H2O]+	373.30076	194.9
[M+HCOO]-	435.30170	220.6
[M+CH3COO]-	449.31735	214.9
[M+Na-2H]-	411.27817	213.3
[M]+	390.30295	218.8
[M]-	390.30405	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.31078

209.8

[M+Na]+

413.29272

209.5

[M-H]-

389.29622

212.5

[M+NH4]+

408.33732

219.7

[M+K]+

429.26666

206.9

[M+H-H2O]+

373.30076

194.9

[M+HCOO]-

435.30170

220.6

[M+CH3COO]-

449.31735

214.9

[M+Na-2H]-

411.27817

213.3

[M]+

390.30295

218.8

[M]-

390.30405

218.8

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

Schembl3755643

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe