2724727-05-1 (C39H41N)

Structural Information

Molecular Formula

SMILES

CN(CCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24)CCCC56CCC(C7=CC=CC=C75)C8=CC=CC=C68

InChI

InChI=1S/C39H41N/c1-40(26-10-22-38-24-20-28(30-12-2-6-16-34(30)38)31-13-3-7-17-35(31)38)27-11-23-39-25-21-29(32-14-4-8-18-36(32)39)33-15-5-9-19-37(33)39/h2-9,12-19,28-29H,10-11,20-27H2,1H3

InChIKey

HVHYXMFNMPIBAS-UHFFFAOYSA-N

Compound name

N-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]propan-1-amine

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]+	524.331176	208.5
[M+Na]+	546.313118	203.9
[M-H]-	522.316624	208.8
[M+NH4]+	541.357723	222.3
[M+K]+	562.287058	195.3
[M+H-H2O]+	506.321160	185.7
[M+HCOO]-	568.322101	206.4
[M+CH3COO]-	582.337751	209.0
[M+Na-2H]-	544.298566	214.2
[M]+	523.32335142	207.4
[M]-	523.32444858	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.331176

208.5

[M+Na]+

546.313118

203.9

[M-H]-

522.316624

208.8

[M+NH4]+

541.357723

222.3

[M+K]+

562.287058

195.3

[M+H-H2O]+

506.321160

185.7

[M+HCOO]-

568.322101

206.4

[M+CH3COO]-

582.337751

209.0

[M+Na-2H]-

544.298566

214.2

[M]+

523.32335142

207.4

[M]-

523.32444858

207.4

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

2724727-05-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe